ID: ALA3981957

Max Phase: Preclinical

Molecular Formula: C17H14N4O2

Molecular Weight: 306.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1nc(C(=O)N2Cc3ccccc3C2)c2cc(O)ccc2n1

Standard InChI:  InChI=1S/C17H14N4O2/c18-17-19-14-6-5-12(22)7-13(14)15(20-17)16(23)21-8-10-3-1-2-4-11(10)9-21/h1-7,22H,8-9H2,(H2,18,19,20)

Standard InChI Key:  AQNPGWQZTKLUJN-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: 306.33

Molecular Weight (Monoisotopic): 306.1117

AlogP: 2.07

#Rotatable Bonds: 1

Polar Surface Area: 92.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.24

CX Basic pKa: 2.51

CX LogP: 2.13

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -0.61

References

1. Doris A.Schuetz, Wilhelmus Egbertus Arnout de Witte, Yin Cheong Wong, Bernhard Knasmueller, Lars Richter, Daria B. Kokh, S. Kashif Sadiq, Reggie Bosma, Indira Nederpelt, Laura H. Heitman, Elena Segala, Marta Amaral, Dong Guo, Dorothee Andres, Victoria Georgi, Leigh A. Stoddart, Steve Hill, Robert M. Cooke, Chris De Graaf, Rob Leurs, Matthias Frech, Rebecca C. Wade, Elizabeth Cunera Mariade Lange, Adriaan P. IJzerman, Anke Müller-Fahrnow, Gerhard F. Ecker. K4DD drug target binding kinetics data,  [10.6019/CHEMBL3885741]

2. Schuetz DA, Richter L, Amaral M, Grandits M, Grädler U, Musil D, Buchstaller HP, Eggenweiler HM, Frech M, Ecker GF..  (2018)  Ligand Desolvation Steers On-Rate and Impacts Drug Residence Time of Heat Shock Protein 90 (Hsp90) Inhibitors.,  61  (10): [PMID:29701469] [10.1021/acs.jmedchem.8b00080]

Source

Source(2):

• Scientific Literature
• K4DD Project