ID: ALA1761657

Max Phase: Preclinical

Molecular Formula: C28H34Cl2N2O4

Molecular Weight: 533.50

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C28H34Cl2N2O4/c1-18(2)14-23-20-12-11-19(29)15-22(20)24(21-8-5-6-9-25(21)30)16-32(28(23)36)17-26(33)31-13-7-3-4-10-27(34)35/h5-6,8-9,11-12,15,18,23-24H,3-4,7,10,13-14,16-17H2,1-2H3,(H,31,33)(H,34,35)/t23-,24-/m1/s1

Standard InChI Key:  LFTDPLLBAFQCLO-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: 533.50

Molecular Weight (Monoisotopic): 532.1896

AlogP: 5.86

#Rotatable Bonds: 11

Polar Surface Area: 86.71

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.49

CX Basic pKa:

CX LogP: 5.50

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -0.36

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