ID: ALA4130214

Max Phase: Preclinical

Molecular Formula: C19H23N3O2

Molecular Weight: 325.41

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C19H23N3O2/c20-10-12-3-5-14(6-4-12)24-19-16-9-18(23)15(16)8-17(19)22-7-1-2-13(21)11-22/h3-6,13,15-17,19H,1-2,7-9,11,21H2/t13-,15-,16-,17-,19-/m1/s1

Standard InChI Key:  ZHFFQIKHYAWUBX-OAIGWWADSA-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: 325.41

Molecular Weight (Monoisotopic): 325.1790

AlogP: 1.71

#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: 9.45

CX LogP: 1.59

CX LogD: -0.43

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.91

Np Likeness Score: 0.29

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