ID: ALA4088306

Max Phase: Preclinical

Molecular Formula: C27H32N4O5

Molecular Weight: 492.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Cc2nn3c([C@@H](CCC(O)c4ccccc4)[C@@H](C)O)nc(C)c3c(=O)[nH]2)cc1OC

Standard InChI:  InChI=1S/C27H32N4O5/c1-16-25-27(34)29-24(15-18-10-13-22(35-3)23(14-18)36-4)30-31(25)26(28-16)20(17(2)32)11-12-21(33)19-8-6-5-7-9-19/h5-10,13-14,17,20-21,32-33H,11-12,15H2,1-4H3,(H,29,30,34)/t17-,20+,21?/m1/s1

Standard InChI Key:  JXGMRVXIFFTDMM-HXOQZHHGSA-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: 492.58

Molecular Weight (Monoisotopic): 492.2373

AlogP: 3.31

#Rotatable Bonds: 10

Polar Surface Area: 121.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.11

CX Basic pKa: 1.79

CX LogP: 1.79

CX LogD: 1.78

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.34

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]

2. 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