4-{5-[(4,6-bis-phenylamino-[1,3,5]triazin-2-yl)-hydrazonomethyl]-furan-2-yl}-benzoic acid

ID: ALA209327

PubChem CID: 9634974

Max Phase: Preclinical

Molecular Formula: C27H21N7O3

Molecular Weight: 491.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2ccc(/C=N/Nc3nc(Nc4ccccc4)nc(Nc4ccccc4)n3)o2)cc1

Standard InChI:  InChI=1S/C27H21N7O3/c35-24(36)19-13-11-18(12-14-19)23-16-15-22(37-23)17-28-34-27-32-25(29-20-7-3-1-4-8-20)31-26(33-27)30-21-9-5-2-6-10-21/h1-17H,(H,35,36)(H3,29,30,31,32,33,34)/b28-17+

Standard InChI Key:  GZXSLWFHQYZQSY-OGLMXYFKSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA209327

   4-{5-[(E)-{2-[4,6-Bis(phenylamino)-1,3,5-triazin-2-YL]hydrazin-1-ylidene}methyl]furan-2-YL}benzoic acid

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: 491.51

Molecular Weight (Monoisotopic): 491.1706

AlogP: 5.76

#Rotatable Bonds: 9

Polar Surface Area: 137.56

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.90

CX Basic pKa: 3.28

CX LogP: 6.41

CX LogD: 3.65

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: -1.00

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N..  (2006)  Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents.,  49  (15): [PMID:16854058] [10.1021/jm051296s]

Source

Source(1):

• Scientific Literature