ID: ALA3233884

Max Phase: Preclinical

Molecular Formula: C29H30N2O4

Molecular Weight: 470.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C29H30N2O4/c32-28(33)18-20-6-8-21(9-7-20)22-10-12-23(13-11-22)24-14-15-26-27(19-24)35-17-16-31(26)29(34)30-25-4-2-1-3-5-25/h1-5,10-15,19-21H,6-9,16-18H2,(H,30,34)(H,32,33)/t20-,21-

Standard InChI Key:  BNMAWKODXGBMCG-MEMLXQNLSA-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: 470.57

Molecular Weight (Monoisotopic): 470.2206

AlogP: 6.53

#Rotatable Bonds: 5

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.88

CX Basic pKa:

CX LogP: 5.83

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.88

References

1. Zhou G, Ting PC, Wishart G, Zorn N, Aslanian RG, Lin M, Smith M, Walker SS, Cook J, Van Heek M, Lachowicz J..  (2014)  Discovery of novel quinoline carboxylic acid series as DGAT1 inhibitors.,  24  (7): [PMID:24618302] [10.1016/j.bmcl.2014.02.028]

2. Zhou G, Zorn N, Ting P, Aslanian R, Lin M, Cook J, Lachowicz J, Lin A, Smith M, Hwa J, van Heek M, Walker S..  (2014)  Development of novel benzomorpholine class of diacylglycerol acyltransferase I inhibitors.,  5  (5): [PMID:24900877] [10.1021/ml400527n]

Source

Source(1):

• Scientific Literature