ID: ALA365434

Max Phase: Preclinical

Molecular Formula: C20H18N2O5

Molecular Weight: 366.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1

Standard InChI:  InChI=1S/C20H18N2O5/c1-20(2,3)21-16(23)11-5-4-6-13(9-11)22-17(24)14-8-7-12(19(26)27)10-15(14)18(22)25/h4-10H,1-3H3,(H,21,23)(H,26,27)

Standard InChI Key:  NXMMGKCWIKUXOJ-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: 366.37

Molecular Weight (Monoisotopic): 366.1216

AlogP: 2.71

#Rotatable Bonds: 3

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.49

CX Basic pKa:

CX LogP: 2.36

CX LogD: -1.02

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.81

Np Likeness Score: -1.24

References

1. Markowitz J, Chen I, Gitti R, Baldisseri DM, Pan Y, Udan R, Carrier F, MacKerell AD, Weber DJ..  (2004)  Identification and characterization of small molecule inhibitors of the calcium-dependent S100B-p53 tumor suppressor interaction.,  47  (21): [PMID:15456252] [10.1021/jm0497038]

2. Huang TL, Mayence A, Vanden Eynde JJ..  (2014)  Some non-conventional biomolecular targets for diamidines. A short survey.,  22  (7): [PMID:24630693] [10.1016/j.bmc.2014.02.049]

Source

Source(1):

• Scientific Literature