ID: ALA5170654

Max Phase: Preclinical

Molecular Formula: C24H29N9O11

Molecular Weight: 619.55

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C24H29N9O11/c1-8-4-32(24(42)31-20(8)39)12-2-9(11(5-34)43-12)29-21(40)10(3-13(35)36)30-22(41)17-15(37)16(38)23(44-17)33-7-28-14-18(25)26-6-27-19(14)33/h4,6-7,9-12,15-17,23,34,37-38H,2-3,5H2,1H3,(H,29,40)(H,30,41)(H,35,36)(H2,25,26,27)(H,31,39,42)/t9-,10+,11+,12+,15-,16+,17-,23+/m0/s1

Standard InChI Key:  SOLIXMFSQLULOY-PZYMIOSESA-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: 619.55

Molecular Weight (Monoisotopic): 619.1987

AlogP: -4.39

#Rotatable Bonds: 9

Polar Surface Area: 299.13

Molecular Species: ACID

HBA: 16

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 20

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.83

CX Basic pKa: 4.96

CX LogP: -4.77

CX LogD: -7.36

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.11

Np Likeness Score: 0.62

References

1. Das A, Dasgupta S, Pathak T..  (2022)  Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors.,  71  [PMID:35944385] [10.1016/j.bmc.2022.116888]

Source

Source(1):

• Scientific Literature