ID: ALA1761656

Max Phase: Preclinical

Molecular Formula: C24H28ClNO5

Molecular Weight: 445.94

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C24H28ClNO5/c1-14(2)10-19-16-9-8-15(25)11-18(16)20(12-26(24(19)29)13-22(27)28)17-6-5-7-21(30-3)23(17)31-4/h5-9,11,14,19-20H,10,12-13H2,1-4H3,(H,27,28)/t19-,20-/m1/s1

Standard InChI Key:  AQYUGNGWEXBZGP-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: 445.94

Molecular Weight (Monoisotopic): 445.1656

AlogP: 4.55

#Rotatable Bonds: 7

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.78

CX Basic pKa:

CX LogP: 4.28

CX LogD: 1.00

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.68

Np Likeness Score: 0.07

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