ID: ALA1830716

Max Phase: Preclinical

Molecular Formula: C30H29F3N4O2

Molecular Weight: 534.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=O)CCc1cc(-c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)n(-c2ccc(N3CCOCC3)cc2)n1

Standard InChI:  InChI=1S/C30H29F3N4O2/c1-34-29(38)15-10-25-20-28(37(35-25)27-13-11-26(12-14-27)36-16-18-39-19-17-36)23-4-2-21(3-5-23)22-6-8-24(9-7-22)30(31,32)33/h2-9,11-14,20H,10,15-19H2,1H3,(H,34,38)

Standard InChI Key:  UTTJPLRAXJWLDZ-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: 534.58

Molecular Weight (Monoisotopic): 534.2243

AlogP: 5.74

#Rotatable Bonds: 7

Polar Surface Area: 59.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 2.19

CX LogP: 5.41

CX LogD: 5.41

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.33

Np Likeness Score: -1.36

References

1. Lee SL, Hsu EC, Chou CC, Chuang HC, Bai LY, Kulp SK, Chen CS..  (2011)  Identification and characterization of a novel integrin-linked kinase inhibitor.,  54  (18): [PMID:21823616] [10.1021/jm2007744]

Source

Source(1):

• Scientific Literature