ID: ALA5270980

Max Phase: Preclinical

Molecular Formula: C30H34N4O3

Molecular Weight: 498.63

Representations

Canonical SMILES:  COc1ccccc1N1CCN(C(=O)c2ccc3c(c2)NC(=O)C(CCCc2ccccc2C)N3)CC1

Standard InChI:  InChI=1S/C30H34N4O3/c1-21-8-3-4-9-22(21)10-7-11-25-29(35)32-26-20-23(14-15-24(26)31-25)30(36)34-18-16-33(17-19-34)27-12-5-6-13-28(27)37-2/h3-6,8-9,12-15,20,25,31H,7,10-11,16-19H2,1-2H3,(H,32,35)

Standard InChI Key:  JJHHYYVUXHLZAE-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: 498.63

Molecular Weight (Monoisotopic): 498.2631

AlogP: 4.72

#Rotatable Bonds: 7

Polar Surface Area: 73.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.65

CX Basic pKa: 2.22

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.49

Np Likeness Score: -0.92

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