ID: ALA5194332

Max Phase: Preclinical

Molecular Formula: C37H37N3O4

Molecular Weight: 587.72

Representations

Canonical SMILES:  CCCCCc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)c3c(=O)n(CC4CCC(c5ccccc5)O4)c(N)nc3c2)cc1

Standard InChI:  InChI=1S/C37H37N3O4/c1-2-3-5-8-24-11-13-25(14-12-24)29-21-31(26-15-17-28(18-16-26)36(42)43)34-32(22-29)39-37(38)40(35(34)41)23-30-19-20-33(44-30)27-9-6-4-7-10-27/h4,6-7,9-18,21-22,30,33H,2-3,5,8,19-20,23H2,1H3,(H2,38,39)(H,42,43)

Standard InChI Key:  ILAQEIPIKWBRQC-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: 587.72

Molecular Weight (Monoisotopic): 587.2784

AlogP: 7.66

#Rotatable Bonds: 10

Polar Surface Area: 107.44

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: 3.57

CX LogP: 7.71

CX LogD: 5.04

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.16

Np Likeness Score: 0.04

References

1. Das B, Baidya ATK, Mathew AT, Yadav AK, Kumar R..  (2022)  Structural modification aimed for improving solubility of lead compounds in early phase drug discovery.,  56  [PMID:35033884] [10.1016/j.bmc.2022.116614]

Source

Source(1):

• Scientific Literature