ID: ALA1835913

Max Phase: Preclinical

Molecular Formula: C20H26N4O3

Molecular Weight: 370.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)c1ccc(OCCC2CCN(c3ccc(C)nn3)CC2)cn1

Standard InChI:  InChI=1S/C20H26N4O3/c1-3-26-20(25)18-6-5-17(14-21-18)27-13-10-16-8-11-24(12-9-16)19-7-4-15(2)22-23-19/h4-7,14,16H,3,8-13H2,1-2H3

Standard InChI Key:  FNWSDRRBMDAENC-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: 370.45

Molecular Weight (Monoisotopic): 370.2005

AlogP: 3.04

#Rotatable Bonds: 7

Polar Surface Area: 77.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 4.41

CX LogP: 2.42

CX LogD: 2.42

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.59

References

1. Morley A, Tomkinson N, Cook A, MacDonald C, Weaver R, King S, Jenkinson L, Unitt J, McCrae C, Phillips T..  (2011)  Effect of lipophilicity modulation on inhibition of human rhinovirus capsid binders.,  21  (20): [PMID:21907579] [10.1016/j.bmcl.2011.08.083]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data