ID: ALA4129805

Max Phase: Preclinical

Molecular Formula: C22H27N3O2

Molecular Weight: 365.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  N#Cc1ccc(O[C@@H]2[C@@H]3[C@H](C[C@H]2N2CCC[C@@H](N)C2)[C@@H]2CC(=O)[C@H]3C2)cc1

Standard InChI:  InChI=1S/C22H27N3O2/c23-11-13-3-5-16(6-4-13)27-22-19(25-7-1-2-15(24)12-25)10-17-14-8-18(21(17)22)20(26)9-14/h3-6,14-15,17-19,21-22H,1-2,7-10,12,24H2/t14-,15+,17+,18+,19+,21+,22-/m0/s1

Standard InChI Key:  IRQSLZMCJNUIOZ-ILJMKYQKSA-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: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 79.35

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 2.15

CX LogD: 0.10

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.89

Np Likeness Score: 0.67

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