ID: ALA2207809

Max Phase: Preclinical

Molecular Formula: C30H35N3O3

Molecular Weight: 485.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC[C@@H]1CCCO1)c1ccc2[nH]c(COc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)nc2c1

Standard InChI:  InChI=1S/C30H35N3O3/c34-29(31-17-25-2-1-9-35-25)22-3-8-26-27(13-22)33-28(32-26)18-36-24-6-4-23(5-7-24)30-14-19-10-20(15-30)12-21(11-19)16-30/h3-8,13,19-21,25H,1-2,9-12,14-18H2,(H,31,34)(H,32,33)/t19?,20?,21?,25-,30?/m0/s1

Standard InChI Key:  LDAPSCDGXFXAHJ-GQEVMLRWSA-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: 485.63

Molecular Weight (Monoisotopic): 485.2678

AlogP: 5.52

#Rotatable Bonds: 7

Polar Surface Area: 76.24

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.68

CX Basic pKa: 3.94

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.46

Np Likeness Score: -1.06

References

1. Lee K, Goo JI, Jung HY, Kim M, Boovanahalli SK, Park HR, Kim MO, Kim DH, Lee HS, Choi Y..  (2012)  Discovery of a novel series of benzimidazole derivatives as diacylglycerol acyltransferase inhibitors.,  22  (24): [PMID:23141914] [10.1016/j.bmcl.2012.10.046]

Source

Source(1):

• Scientific Literature