SID26748230

ID: ALA1572280

Chembl Id: CHEMBL1572280

PubChem CID: 54713170

Max Phase: Preclinical

Molecular Formula: C49H43N3O6

Molecular Weight: 382.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(/C=C/c2ccc3cc(N(C)C)ccc3[n+]2C)c(C)n1-c1ccccc1.O=C([O-])c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O

Standard InChI:  InChI=1S/C26H28N3.C23H16O6/c1-19-17-21(20(2)29(19)24-9-7-6-8-10-24)11-13-23-14-12-22-18-25(27(3)4)15-16-26(22)28(23)5;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29/h6-18H,1-5H3;1-10,24-25H,11H2,(H,26,27)(H,28,29)/q+1;/p-1

Standard InChI Key:  ZFWFZMYQXOKWIY-UHFFFAOYSA-M

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: 382.53

Molecular Weight (Monoisotopic): 382.2278

AlogP: 5.31

#Rotatable Bonds: 4

Polar Surface Area: 12.05

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.48

CX LogP: 1.41

CX LogD: 1.41

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. Li H, Ban F, Dalal K, Leblanc E, Frewin K, Ma D, Adomat H, Rennie PS, Cherkasov A..  (2014)  Discovery of small-molecule inhibitors selectively targeting the DNA-binding domain of the human androgen receptor.,  57  (15): [PMID:25062331] [10.1021/jm500802j]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays