ID: ALA1761653

Max Phase: Preclinical

Molecular Formula: C22H24ClNO3

Molecular Weight: 385.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N(CC(=O)O)C[C@H](c2ccccc2)c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C22H24ClNO3/c1-14(2)10-19-17-9-8-16(23)11-18(17)20(15-6-4-3-5-7-15)12-24(22(19)27)13-21(25)26/h3-9,11,14,19-20H,10,12-13H2,1-2H3,(H,25,26)/t19-,20-/m1/s1

Standard InChI Key:  CUKQKKMMMTUVHO-WOJBJXKFSA-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: 385.89

Molecular Weight (Monoisotopic): 385.1445

AlogP: 4.53

#Rotatable Bonds: 5

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.10

CX Basic pKa:

CX LogP: 4.59

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -0.02

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