ID: ALA2414670

Max Phase: Preclinical

Molecular Formula: C23H26N6O3

Molecular Weight: 434.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1noc(C[C@H]2CC[C@H](c3ccc(N4CCOc5ncnc(N)c5C4=O)cc3)CC2)n1

Standard InChI:  InChI=1S/C23H26N6O3/c1-14-27-19(32-28-14)12-15-2-4-16(5-3-15)17-6-8-18(9-7-17)29-10-11-31-22-20(23(29)30)21(24)25-13-26-22/h6-9,13,15-16H,2-5,10-12H2,1H3,(H2,24,25,26)/t15-,16-

Standard InChI Key:  YHEFHAAZUQQTLM-WKILWMFISA-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: 434.50

Molecular Weight (Monoisotopic): 434.2066

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 120.26

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.81

CX LogP: 3.79

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.12

References

1. Dow RL, Andrews MP, Li JC, Michael Gibbs E, Guzman-Perez A, Laperle JL, Li Q, Mather D, Munchhof MJ, Niosi M, Patel L, Perreault C, Tapley S, Zavadoski WJ..  (2013)  Defining the key pharmacophore elements of PF-04620110: discovery of a potent, orally-active, neutral DGAT-1 inhibitor.,  21  (17): [PMID:23871442] [10.1016/j.bmc.2013.06.045]

Source

Source(1):

• Scientific Literature