ID: ALA2113098

Max Phase: Preclinical

Molecular Formula: C24H30N4O4

Molecular Weight: 438.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc([N+](=O)[O-])c1)CC2

Standard InChI:  InChI=1S/C24H30N4O4/c1-16-14-26(15-17(2)25(16)3)22-13-21-19(12-23(22)32-4)8-9-27(21)24(29)11-18-6-5-7-20(10-18)28(30)31/h5-7,10,12-13,16-17H,8-9,11,14-15H2,1-4H3/t16-,17+

Standard InChI Key:  HBJJOFXBBJNZHP-CALCHBBNSA-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: 438.53

Molecular Weight (Monoisotopic): 438.2267

AlogP: 3.26

#Rotatable Bonds: 5

Polar Surface Area: 79.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.95

CX LogP: 3.52

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.53

Np Likeness Score: -1.17

References

1. Wyman PA, Marshall HR, Flynn ST, King RJ, Thompson M, Smith PW, Hadley MS, Price GW, Scott CM, Dawson LA..  (2005)  Identification of a potent and selective 5-HT1B receptor antagonist.,  15  (21): [PMID:16153839] [10.1016/j.bmcl.2005.07.085]

Source

Source(1):

• Scientific Literature