ID: ALA598605

Max Phase: Preclinical

Molecular Formula: C20H17N5O

Molecular Weight: 343.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(N)c2c(CNc3ccc4c(c3)Cc3ccccc3-4)coc2n1

Standard InChI:  InChI=1S/C20H17N5O/c21-18-17-13(10-26-19(17)25-20(22)24-18)9-23-14-5-6-16-12(8-14)7-11-3-1-2-4-15(11)16/h1-6,8,10,23H,7,9H2,(H4,21,22,24,25)

Standard InChI Key:  ODAGVXOQWQWXRK-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: 343.39

Molecular Weight (Monoisotopic): 343.1433

AlogP: 3.57

#Rotatable Bonds: 3

Polar Surface Area: 102.99

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.36

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.46

Np Likeness Score: -0.68

References

1. Gangjee A, Lin X, Biondo LR, Queener SF..  (2010)  CoMFA analysis of tgDHFR and rlDHFR based on antifolates with 6-5 fused ring system using the all-orientation search (AOS) routine and a modified cross-validated r(2)-guided region selection (q(2)-GRS) routine and its initial application.,  18  (4): [PMID:20117005] [10.1016/j.bmc.2009.12.066]

Source

Source(1):

• Scientific Literature