ID: ALA56977

Max Phase: Preclinical

Molecular Formula: C23H26N4O6

Molecular Weight: 454.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC(Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1

Standard InChI:  InChI=1S/C23H26N4O6/c1-2-12(9-15-11-33-22-20(15)16(24)10-18(25)27-22)13-3-5-14(6-4-13)21(30)26-17(23(31)32)7-8-19(28)29/h3-6,10-12,17H,2,7-9H2,1H3,(H,26,30)(H,28,29)(H,31,32)(H4,24,25,27)

Standard InChI Key:  IMJCIHFHJWNKIN-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.48

Molecular Weight (Monoisotopic): 454.1852

AlogP: 2.78

#Rotatable Bonds: 10

Polar Surface Area: 181.77

Molecular Species: ACID

HBA: 7

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.26

CX Basic pKa: 5.28

CX LogP: 0.42

CX LogD: -4.19

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: 0.13

References

1. Gangjee A, Zeng Y, McGuire JJ, Kisliuk RL..  (2002)  Synthesis of N-[4-[1-ethyl-2-(2,4-diaminofuro[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]-L-glutamic acid as an antifolate.,  45  (9): [PMID:11960504] [10.1021/jm010575m]

Source

Source(1):

• Scientific Literature