ID: ALA2441202

Max Phase: Preclinical

Molecular Formula: C26H26ClF3N6O4

Molecular Weight: 578.98

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(Nc1ccc(N2CCN(C(=O)Oc3ccccc3Cl)CC2)nc1)c1oc(N2CCCCC2)nc1C(F)(F)F

Standard InChI:  InChI=1S/C26H26ClF3N6O4/c27-18-6-2-3-7-19(18)39-25(38)36-14-12-34(13-15-36)20-9-8-17(16-31-20)32-23(37)21-22(26(28,29)30)33-24(40-21)35-10-4-1-5-11-35/h2-3,6-9,16H,1,4-5,10-15H2,(H,32,37)

Standard InChI Key:  SFHFXDWEZMBYQZ-UHFFFAOYSA-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: 578.98

Molecular Weight (Monoisotopic): 578.1656

AlogP: 5.31

#Rotatable Bonds: 5

Polar Surface Area: 104.04

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.35

CX Basic pKa: 5.47

CX LogP: 5.27

CX LogD: 5.27

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.43

Np Likeness Score: -1.89

References

1. Kim HM, Smith MD, Kim JH, Caplen MA, Chan TY, McKittrick BA, Cook JA, van Heek M, Lachowicz J..  (2013)  Identification of 2-aminooxazole amides as acyl-CoA: diacylglycerol acyltransferase 1 (DGAT1) inhibitors through scaffold hopping strategy.,  23  (23): [PMID:24120540] [10.1016/j.bmcl.2013.09.048]

Source

Source(1):

• Scientific Literature