ID: ALA5179823

Max Phase: Preclinical

Molecular Formula: C20H23NO6

Molecular Weight: 373.41

Representations

Canonical SMILES:  CCOc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2

Standard InChI:  InChI=1S/C20H23NO6/c1-4-25-15-5-6-18-13(8-15)7-14(11-26-18)19(22)21(3)10-16-9-17(20(23)24)12(2)27-16/h5-6,8-9,14H,4,7,10-11H2,1-3H3,(H,23,24)

Standard InChI Key:  HTYBIMSPDCMSCK-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 373.41

Molecular Weight (Monoisotopic): 373.1525

AlogP: 2.89

#Rotatable Bonds: 6

Polar Surface Area: 89.21

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.13

CX Basic pKa:

CX LogP: 2.16

CX LogD: -0.92

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.84

Np Likeness Score: -1.01

References

1. He S, Liu Y, Chu X, Li Q, Lyu W, Liu Y, Xing S, Feng F, Liu W, Guo Q, Zhao L, Sun H..  (2022)  Discovery of Novel Aldo-Keto Reductase 1C3 Inhibitors as Chemotherapeutic Potentiators for Cancer Drug Resistance.,  13  (8.0): [PMID:35978698] [10.1021/acsmedchemlett.2c00175]

Source

Source(1):

• Scientific Literature