ID: ALA4096832

Max Phase: Preclinical

Molecular Formula: C26H24N4O

Molecular Weight: 408.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1c1ccc(-n2ccnc2)cc1

Standard InChI:  InChI=1S/C26H24N4O/c31-26(28-22-10-8-21(9-11-22)20-5-2-1-3-6-20)25-7-4-17-30(25)24-14-12-23(13-15-24)29-18-16-27-19-29/h1-3,5-6,8-16,18-19,25H,4,7,17H2,(H,28,31)/t25-/m0/s1

Standard InChI Key:  NKGJSYNBNHQSCL-VWLOTQADSA-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: 408.51

Molecular Weight (Monoisotopic): 408.1950

AlogP: 5.15

#Rotatable Bonds: 5

Polar Surface Area: 50.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 6.06

CX LogP: 5.02

CX LogD: 5.01

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.48

References

1. Duraiswamy AJ, Lee MA, Madan B, Ang SH, Tan ES, Cheong WW, Ke Z, Pendharkar V, Ding LJ, Chew YS, Manoharan V, Sangthongpitag K, Alam J, Poulsen A, Ho SY, Virshup DM, Keller TH..  (2015)  Discovery and Optimization of a Porcupine Inhibitor.,  58  (15): [PMID:26110200] [10.1021/acs.jmedchem.5b00507]

Source

Source(1):

• Scientific Literature