4-(4-(3-(4-chloro-3-(trifluoromethyl)phenyl)ureido)phenoxy)-N-(6-(hydroxyamino)-6-oxohexyl)picolinamide

ID: ALA3934468

Chembl Id: CHEMBL3934468

PubChem CID: 25071591

Max Phase: Preclinical

Molecular Formula: C26H25ClF3N5O5

Molecular Weight: 579.96

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCCNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1)NO

Standard InChI:  InChI=1S/C26H25ClF3N5O5/c27-21-10-7-17(14-20(21)26(28,29)30)34-25(38)33-16-5-8-18(9-6-16)40-19-11-13-31-22(15-19)24(37)32-12-3-1-2-4-23(36)35-39/h5-11,13-15,39H,1-4,12H2,(H,32,37)(H,35,36)(H2,33,34,38)

Standard InChI Key:  IKLRBEWSNVBCHQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3934468

   4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-[6-(hydroxyamino)-6-oxohexyl]pyridine-2-carboxamide

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: 5.99

#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: 4.02

CX LogP: 4.43

CX LogD: 4.41

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.11

Np Likeness Score: -1.20

References

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

Source

Source(1):

• Patent Bioactivity Data