ID: ALA1761664

Max Phase: Preclinical

Molecular Formula: C30H37ClN2O6

Molecular Weight: 557.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc([C@@H]2CN(CC(=O)N3CCC(C(=O)O)CC3)C(=O)[C@H](CC(C)C)c3ccc(Cl)cc32)c1OC

Standard InChI:  InChI=1S/C30H37ClN2O6/c1-18(2)14-24-21-9-8-20(31)15-23(21)25(22-6-5-7-26(38-3)28(22)39-4)16-33(29(24)35)17-27(34)32-12-10-19(11-13-32)30(36)37/h5-9,15,18-19,24-25H,10-14,16-17H2,1-4H3,(H,36,37)/t24-,25+/m1/s1

Standard InChI Key:  WMJMBQSUCFTOQK-RPBOFIJWSA-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: 557.09

Molecular Weight (Monoisotopic): 556.2340

AlogP: 4.78

#Rotatable Bonds: 8

Polar Surface Area: 96.38

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 3.99

CX LogD: 0.86

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.50

Np Likeness Score: -0.37

References

1. Griebenow N, Flessner T, Buchmueller A, Raabe M, Bischoff H, Kolkhof P..  (2011)  Identification and optimization of tetrahydro-2H-3-benzazepin-2-ones as squalene synthase inhibitors.,  21  (8): [PMID:21396815] [10.1016/j.bmcl.2011.02.004]

Source

Source(1):

• Scientific Literature