ID: ALA1761650

Max Phase: Preclinical

Molecular Formula: C22H21Cl2NO3

Molecular Weight: 418.32

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H21Cl2NO3/c1-13(2)9-18-15-8-7-14(23)10-17(15)19(16-5-3-4-6-20(16)24)11-25(22(18)28)12-21(26)27/h3-8,10,18-19H,1,9,11-12H2,2H3,(H,26,27)/t18-,19-/m1/s1

Standard InChI Key:  IJZGBQZJIZOIMQ-RTBURBONSA-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: 418.32

Molecular Weight (Monoisotopic): 417.0898

AlogP: 5.10

#Rotatable Bonds: 5

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.96

CX Basic pKa:

CX LogP: 4.85

CX LogD: 1.67

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: -0.15

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