ID: ALA4127190

Max Phase: Preclinical

Molecular Formula: C22H31N3O

Molecular Weight: 353.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@]12CCCC[C@H]1C[C@@H](N1CCC[C@@H](N)C1)[C@@H]2Oc1ccc(C#N)cc1

Standard InChI:  InChI=1S/C22H31N3O/c1-22-11-3-2-5-17(22)13-20(25-12-4-6-18(24)15-25)21(22)26-19-9-7-16(14-23)8-10-19/h7-10,17-18,20-21H,2-6,11-13,15,24H2,1H3/t17-,18+,20+,21-,22-/m0/s1

Standard InChI Key:  BMHNWVVGDYARHP-XWZZJKMASA-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: 353.51

Molecular Weight (Monoisotopic): 353.2467

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 62.28

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.81

CX LogP: 3.78

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: 0.59

References

1. Motoyama K, Nagata T, Kobayashi J, Nakamura A, Miyoshi N, Kazui M, Sakurai K, Sakakura T..  (2018)  Discovery of a bicyclo[4.3.0]nonane derivative DS88790512 as a potent, selective, and orally bioavailable blocker of transient receptor potential canonical 6 (TRPC6).,  28  (12): [PMID:29752182] [10.1016/j.bmcl.2018.03.056]

Source

Source(1):

• Scientific Literature