ID: ALA1907770

Max Phase: Preclinical

Molecular Formula: C15H18ClN3O2

Molecular Weight: 307.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(N)c(Cl)cc1C(=O)N[C@]12CN3CCC1C2C3

Standard InChI:  InChI=1S/C15H18ClN3O2/c1-21-13-5-12(17)11(16)4-8(13)14(20)18-15-7-19-3-2-9(15)10(15)6-19/h4-5,9-10H,2-3,6-7,17H2,1H3,(H,18,20)/t9?,10?,15-/m1/s1

Standard InChI Key:  VQZUPPBUGNMRJI-HKJQSTPSSA-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: 307.78

Molecular Weight (Monoisotopic): 307.1088

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 67.59

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.51

CX LogP: 0.45

CX LogD: 0.09

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.83

Np Likeness Score: -0.36

References

1. Flynn DL, Zabrowski DL, Becker DP, Nosal R, Villamil CI, Gullikson GW, Moummi C, Yang DC..  (1992)  SC-53116: the first selective agonist at the newly identified serotonin 5-HT4 receptor subtype.,  35  (8): [PMID:1573641] [10.1021/jm00086a019]

Source

Source(1):

• Scientific Literature