ID: ALA4061248

Max Phase: Preclinical

Molecular Formula: C26H30N4O5

Molecular Weight: 478.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@H](C)O)nc(C)c3c(=O)[nH]2)cc1O

Standard InChI:  InChI=1S/C26H30N4O5/c1-15-24-26(34)28-23(14-17-9-12-22(35-3)21(33)13-17)29-30(24)25(27-15)19(16(2)31)10-11-20(32)18-7-5-4-6-8-18/h4-9,12-13,16,19-20,31-33H,10-11,14H2,1-3H3,(H,28,29,34)/t16-,19-,20?/m0/s1

Standard InChI Key:  BWJJVVGIPCKJAC-QICOWLOGSA-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: 478.55

Molecular Weight (Monoisotopic): 478.2216

AlogP: 3.01

#Rotatable Bonds: 9

Polar Surface Area: 132.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.04

CX Basic pKa: 1.79

CX LogP: 1.64

CX LogD: 1.63

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -0.18

References

1. Obach RS, Walker GS, Sharma R, Jenkinson S, Tran TP, Stepan AF..  (2018)  Lead Diversification at the Nanomole Scale Using Liver Microsomes and Quantitative Nuclear Magnetic Resonance Spectroscopy: Application to Phosphodiesterase 2 Inhibitors.,  61  (8): [PMID:29601185] [10.1021/acs.jmedchem.8b00116]

Source

Source(1):

• Scientific Literature