3-(4-(Benzhydrylamino)benzamido)benzoic acid

ID: ALA3740461

Chembl Id: CHEMBL3740461

PubChem CID: 127037720

Max Phase: Preclinical

Molecular Formula: C27H22N2O3

Molecular Weight: 422.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1cccc(NC(=O)c2ccc(NC(c3ccccc3)c3ccccc3)cc2)c1

Standard InChI:  InChI=1S/C27H22N2O3/c30-26(29-24-13-7-12-22(18-24)27(31)32)21-14-16-23(17-15-21)28-25(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-18,25,28H,(H,29,30)(H,31,32)

Standard InChI Key:  LXMHELGLETYDKX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3740461

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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: 422.48

Molecular Weight (Monoisotopic): 422.1630

AlogP: 5.84

#Rotatable Bonds: 7

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.92

CX Basic pKa: 1.25

CX LogP: 5.70

CX LogD: 2.50

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.01

References

1. Mohammed I, Hampton SE, Ashall L, Hildebrandt ER, Kutlik RA, Manandhar SP, Floyd BJ, Smith HE, Dozier JK, Distefano MD, Schmidt WK, Dore TM..  (2016)  8-Hydroxyquinoline-based inhibitors of the Rce1 protease disrupt Ras membrane localization in human cells.,  24  (2): [PMID:26706114] [10.1016/j.bmc.2015.11.043]

Source

Source(1):

• Scientific Literature