ID: ALA3287878

Max Phase: Preclinical

Molecular Formula: C30H28F4N2O4

Molecular Weight: 556.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@H]1CC[C@H](c2ccc(-c3ccc4c(c3)OCCN4C(=O)Nc3ccc(F)cc3C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C30H28F4N2O4/c31-23-10-11-25(24(17-23)30(32,33)34)35-29(39)36-13-14-40-27-16-22(9-12-26(27)36)21-7-5-20(6-8-21)19-3-1-18(2-4-19)15-28(37)38/h5-12,16-19H,1-4,13-15H2,(H,35,39)(H,37,38)/t18-,19-

Standard InChI Key:  ITEHKXYSOFECGJ-WGSAOQKQSA-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: 556.56

Molecular Weight (Monoisotopic): 556.1985

AlogP: 7.69

#Rotatable Bonds: 5

Polar Surface Area: 78.87

Molecular Species: ACID

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.88

CX Basic pKa:

CX LogP: 6.85

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.19

References

1. 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