ID: ALA5275742

Max Phase: Preclinical

Molecular Formula: C27H29N7O4

Molecular Weight: 515.57

Representations

Canonical SMILES:  NOC(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3NC2=O)cc1

Standard InChI:  InChI=1S/C27H29N7O4/c28-38-26(37)19-7-5-18(6-8-19)3-1-4-22-24(35)32-23-17-20(9-10-21(23)31-22)25(36)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16,28H2,(H,32,35)

Standard InChI Key:  MGBOJXWZMNGLBR-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: 515.57

Molecular Weight (Monoisotopic): 515.2281

AlogP: 2.23

#Rotatable Bonds: 7

Polar Surface Area: 142.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.65

CX Basic pKa: 3.29

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.40

Np Likeness Score: -0.89

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source

Source(1):

• Scientific Literature