ID: ALA4637550

Max Phase: Preclinical

Molecular Formula: C40H44N4O4

Molecular Weight: 644.82

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)C(c3c(-c4ccccc4)n(C)c4ccccc34)N3CCOCC3)cc1)CC2

Standard InChI:  InChI=1S/C40H44N4O4/c1-42-34-12-8-7-11-33(34)37(38(42)29-9-5-4-6-10-29)39(44-21-23-48-24-22-44)40(45)41-32-15-13-28(14-16-32)17-19-43-20-18-30-25-35(46-2)36(47-3)26-31(30)27-43/h4-16,25-26,39H,17-24,27H2,1-3H3,(H,41,45)

Standard InChI Key:  DYHAIEYEVQJLIV-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 644.82

Molecular Weight (Monoisotopic): 644.3363

AlogP: 6.48

#Rotatable Bonds: 10

Polar Surface Area: 68.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.37

CX Basic pKa: 8.36

CX LogP: 6.39

CX LogD: 5.37

Aromatic Rings: 5

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: -0.86

References

1. Ma Y, Yin D, Ye J, Wei X, Pei Y, Li X, Si G, Chen XY, Chen ZS, Dong Y, Zou F, Shi W, Qiu Q, Qian H, Liu G..  (2020)  Discovery of Potent Inhibitors against P-Glycoprotein-Mediated Multidrug Resistance Aided by Late-Stage Functionalization of a 2-(4-(Pyridin-2-yl)phenoxy)pyridine Analogue.,  63  (10): [PMID:32329342] [10.1021/acs.jmedchem.0c00337]

Source

Source(1):

• Scientific Literature