Drug Information

Drug General Information

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Drug ID

D0DD7N

Former ID

DNC000414

Drug Name

CH4474

Synonyms

Methotrexate hydrate; Methotrexate hydrate(1:x); 133073-73-1; L-Amethopterin hydrate; Methotrexate monohydrate; UNII-84DMZ3IHO0; 84DMZ3IHO0; Antifolan hydrate; MTX hydrate; L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]- [CAS]; 6745-93-3; Methylaminopterin hydrate; MLS001401431; 4-Amino-10-methylfolic acid hydrate; SMR000449324; Methotrexate trihydrate; Abitrexate(Methotrexate)/; AC1Q5QR4; AC1L4WT9; MLS000758248; L-Amethopterin hydrate, 98%; C20H22N8O5.xH2O; SCHEMBL1230252

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Drug Type

Small molecular drug

Indication

Discovery agent [ICD-11: N.A.]

Investigative

[1]

Structure

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2D MOL

3D MOL

Formula

C20H24N8O6

Canonical SMILES

CN(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O.O

InChI

1S/C20H22N8O5.H2O/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30;/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27);1H2/t13-;/m0./s1

InChIKey

FPJYMUQSRFJSEW-ZOWNYOTGSA-N

CAS Number

CAS 6745-93-3

PubChem Compound ID

165528

PubChem Substance ID

10255940, 24278233, 24853414, 24897252, 26719762, 46239541, 46386835, 49681549, 50517770, 57350785, 57653876, 91691137, 92308489, 103828399, 113456622, 117541645, 124658830, 124800364, 134339844, 135122321, 137145255, 152344104, 162178613, 162225145, 164759072, 172080194, 179295900, 224759489, 227460980, 241179861, 242186988, 249828714, 252373058, 252817039

SuperDrug ATC ID

L01BA01

SuperDrug CAS ID

cas=000059052

Target and Pathway

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Target(s)

TNF alpha converting enzyme (ADAM17)

Target Info

Inhibitor

[1]

KEGG Pathway