ID: ALA3098146

Max Phase: Preclinical

Molecular Formula: C22H27N3O2

Molecular Weight: 365.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)OC(=O)N([C@H]2CC[C@H](c3ccc(N)nc3)CC2)[C@H]1c1ccccc1

Standard InChI:  InChI=1S/C22H27N3O2/c1-22(2)20(16-6-4-3-5-7-16)25(21(26)27-22)18-11-8-15(9-12-18)17-10-13-19(23)24-14-17/h3-7,10,13-15,18,20H,8-9,11-12H2,1-2H3,(H2,23,24)/t15-,18-,20-/m0/s1

Standard InChI Key:  UJGMIJUNDOEIIP-QSFXBCCZSA-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: 365.48

Molecular Weight (Monoisotopic): 365.2103

AlogP: 4.66

#Rotatable Bonds: 3

Polar Surface Area: 68.45

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.09

CX LogP: 4.11

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.86

Np Likeness Score: 0.35

References

1. Huang H, Guzman-Perez A, Acquaviva L, Berry V, Bregman H, Dovey J, Gunaydin H, Huang X, Huang L, Saffran D, Serafino R, Schneider S, Wilson C, DiMauro EF..  (2013)  Structure-based design of 2-aminopyridine oxazolidinones as potent and selective tankyrase inhibitors.,  4  (12): [PMID:24900633] [10.1021/ml4003315]

Source

Source(1):

• Scientific Literature