ID: ALA4106243

Max Phase: Preclinical

Molecular Formula: C26H30N8O

Molecular Weight: 470.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(-c2c(-c3nn(C)c4ncnc(N5CC[C@H](N6CCCCC6=O)C5)c34)cnn2C)cc1

Standard InChI:  InChI=1S/C26H30N8O/c1-17-7-9-18(10-8-17)24-20(14-29-31(24)2)23-22-25(32(3)30-23)27-16-28-26(22)33-13-11-19(15-33)34-12-5-4-6-21(34)35/h7-10,14,16,19H,4-6,11-13,15H2,1-3H3/t19-/m0/s1

Standard InChI Key:  VJANZRIZLUYZQI-IBGZPJMESA-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: 470.58

Molecular Weight (Monoisotopic): 470.2543

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 84.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.38

CX LogP: 2.97

CX LogD: 2.97

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: -1.24

References

1. Walsky RL, Obach RS, Hyland R, Kang P, Zhou S, West M, Geoghegan KF, Helal CJ, Walker GS, Goosen TC, Zientek MA..  (2012)  Selective mechanism-based inactivation of CYP3A4 by CYP3cide (PF-04981517) and its utility as an in vitro tool for delineating the relative roles of CYP3A4 versus CYP3A5 in the metabolism of drugs.,  40  (9): [PMID:22645092] [10.1124/dmd.112.045302]

Source

Source(1):

• Scientific Literature