ID: ALA2297557

Max Phase: Preclinical

Molecular Formula: C27H34N2O4S

Molecular Weight: 482.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)C[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccccc3)cc2)C(=O)O)CCCC1

Standard InChI:  InChI=1S/C27H34N2O4S/c1-18(2)16-23(34)24(30)29-27(14-6-7-15-27)26(33)28-22(25(31)32)17-19-10-12-21(13-11-19)20-8-4-3-5-9-20/h3-5,8-13,18,22-23,34H,6-7,14-17H2,1-2H3,(H,28,33)(H,29,30)(H,31,32)/t22?,23-/m0/s1

Standard InChI Key:  VSWMKFWTWGIJGV-WCSIJFPASA-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: 482.65

Molecular Weight (Monoisotopic): 482.2239

AlogP: 4.24

#Rotatable Bonds: 10

Polar Surface Area: 95.50

Molecular Species: ACID

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 5.07

CX LogD: 1.89

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -0.26

References

1. Tanneeru K, Sahu I, Guruprasad L.  (2013)  Ligand-based drug design for human endothelin converting enzyme-1 inhibitors,  22  (9): [10.1007/s00044-012-0433-z]

Source

Source(1):

• Scientific Literature