N1-(4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)pyridin-2-yl)-N8-hydroxyoctanediamide

ID: ALA3946124

Chembl Id: CHEMBL3946124

PubChem CID: 25071900

Max Phase: Preclinical

Molecular Formula: C26H25ClF3N5O5

Molecular Weight: 579.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCC(=O)Nc1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)NO

Standard InChI:  InChI=1S/C26H25ClF3N5O5/c27-21-11-8-17(14-20(21)26(28,29)30)33-25(38)32-16-6-9-18(10-7-16)40-19-12-13-31-22(15-19)34-23(36)4-2-1-3-5-24(37)35-39/h6-15,39H,1-5H2,(H,35,37)(H,31,34,36)(H2,32,33,38)

Standard InChI Key:  XJCWEFMHGBZXRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3946124

   N-[4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridin-2-yl]-N'-hydroxyheptanediamide

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

Calculated Properties

Molecular Weight: 579.96

Molecular Weight (Monoisotopic): 579.1496

AlogP: 6.58

#Rotatable Bonds: 11

Polar Surface Area: 141.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.91

CX Basic pKa: 5.91

CX LogP: 5.06

CX LogD: 5.05

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.10

Np Likeness Score: -1.14

References

1.  (2008)  Multi-functional small molecules as anti-proliferative agents, 

Source

Source(1):

• Patent Bioactivity Data