ID: ALA2207642

Max Phase: Preclinical

Molecular Formula: C33H37ClN4O

Molecular Weight: 541.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1N1CCN(Cc2cc(CN3CCN(c4ccc(Cl)cc4)CC3)c3cccccc2-3)CC1

Standard InChI:  InChI=1S/C33H37ClN4O/c1-39-33-10-6-5-9-32(33)38-21-17-36(18-22-38)25-27-23-26(30-7-3-2-4-8-31(27)30)24-35-15-19-37(20-16-35)29-13-11-28(34)12-14-29/h2-14,23H,15-22,24-25H2,1H3

Standard InChI Key:  VDCBDIRJDJYCIZ-UHFFFAOYSA-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: 541.14

Molecular Weight (Monoisotopic): 540.2656

AlogP: 6.10

#Rotatable Bonds: 7

Polar Surface Area: 22.19

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 8.49

CX LogP: 6.77

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.00

References

1. Löber S, Hübner H, Buschauer A, Sanna F, Argiolas A, Melis MR, Gmeiner P..  (2012)  Novel azulene derivatives for the treatment of erectile dysfunction.,  22  (23): [PMID:23099096] [10.1016/j.bmcl.2012.09.064]

Source

Source(1):

• Scientific Literature