ID: ALA601520

Max Phase: Preclinical

Molecular Formula: C21H20N6O

Molecular Weight: 372.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(NCc3coc4nc(N)nc(N)c34)ccc21

Standard InChI:  InChI=1S/C21H20N6O/c1-2-27-16-6-4-3-5-14(16)15-9-13(7-8-17(15)27)24-10-12-11-28-20-18(12)19(22)25-21(23)26-20/h3-9,11,24H,2,10H2,1H3,(H4,22,23,25,26)

Standard InChI Key:  JKCQJYRGQDJDLA-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: 372.43

Molecular Weight (Monoisotopic): 372.1699

AlogP: 4.13

#Rotatable Bonds: 4

Polar Surface Area: 107.92

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.26

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.44

Np Likeness Score: -0.99

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