Details of the Drug

General Information of Drug (ID: DMU901D)

Drug Name

L-MDAM

Synonyms

L-MDAM; 176857-41-3; UNII-W9CXL7O6LL; W9CXL7O6LL; GAMMA-METHYLENE-10-DEAZAAMINOPTERIN; MDAM; SCHEMBL1065136; ZINC1542008; KB-78169; Z-3290; L-Glutamic acid, N-(4-(2-(2,4-diamino-6-pteridinyl)ethyl)benzoyl)-4-methylene-; (2S)-2-[4-[2-(2,4-Diamino-6-pteridinyl)ethyl]benzoylamino]-4-methyleneglutaric acid

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Phase 1	[1]
------------------------------------------------------------------------------------

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

451.4

Logarithm of the Partition Coefficient (xlogp)

0.7

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C21H21N7O5
IUPAC Name: (2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-4-methylidenepentanedioic acid
Canonical SMILES: C=C(C[C@@H](C(=O)O)NC(=O)C1=CC=C(C=C1)CCC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)O
InChI: InChI=1S/C21H21N7O5/c1-10(19(30)31)8-14(20(32)33)26-18(29)12-5-2-11(3-6-12)4-7-13-9-24-17-15(25-13)16(22)27-21(23)28-17/h2-3,5-6,9,14H,1,4,7-8H2,(H,26,29)(H,30,31)(H,32,33)(H4,22,23,24,27,28)/t14-/m0/s1
InChIKey: QCLDSHDOWCMFBV-AWEZNQCLSA-N

Cross-matching ID

PubChem CID: 9803852
CAS Number: 176857-41-3
TTD ID: D0S9OH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Dihydrofolate reductase (DHFR)	TTYZVDJ	DYR_HUMAN	Inhibitor	[2]

------------------------------------------------------------------------------------

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800006614)
2	Polyglutamylation of the dihydrofolate reductase inhibitor gamma-methylene-10-deazaaminopterin is not essential for antitumor activity. Clin Cancer Res. 1996 Apr;2(4):707-12.