ID: ALA1761659

Max Phase: Preclinical

Molecular Formula: C28H32Cl2N2O4

Molecular Weight: 531.48

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H32Cl2N2O4/c1-17(2)13-23-20-8-7-19(29)14-22(20)24(21-5-3-4-6-25(21)30)15-32(27(23)34)16-26(33)31-11-9-18(10-12-31)28(35)36/h3-8,14,17-18,23-24H,9-13,15-16H2,1-2H3,(H,35,36)/t23-,24-/m1/s1

Standard InChI Key:  MJBBWPDFYUSKKR-DNQXCXABSA-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: 531.48

Molecular Weight (Monoisotopic): 530.1739

AlogP: 5.42

#Rotatable Bonds: 6

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: 4.04

CX Basic pKa:

CX LogP: 4.91

CX LogD: 1.77

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.54

Np Likeness Score: -0.59

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