ID: ALA1761658

Max Phase: Preclinical

Molecular Formula: C29H34Cl2N2O4

Molecular Weight: 545.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H]1C(=O)N(CC(=O)N2CCC(CC(=O)O)CC2)C[C@H](c2ccccc2Cl)c2cc(Cl)ccc21

Standard InChI:  InChI=1S/C29H34Cl2N2O4/c1-18(2)13-24-21-8-7-20(30)15-23(21)25(22-5-3-4-6-26(22)31)16-33(29(24)37)17-27(34)32-11-9-19(10-12-32)14-28(35)36/h3-8,15,18-19,24-25H,9-14,16-17H2,1-2H3,(H,35,36)/t24-,25-/m1/s1

Standard InChI Key:  SJYICAYPBJXIFV-JWQCQUIFSA-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: 545.51

Molecular Weight (Monoisotopic): 544.1896

AlogP: 5.81

#Rotatable Bonds: 7

Polar Surface Area: 77.92

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.30

CX Basic pKa:

CX LogP: 5.10

CX LogD: 2.13

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.52

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