ID: ALA5270269

Max Phase: Preclinical

Molecular Formula: C19H23N3O4

Molecular Weight: 357.41

Representations

Canonical SMILES:  COc1cccc2c1[C@H](CO)N1[C@@H](C#N)[C@H]3C[C@@H](C(=O)O)[C@H]([C@@H]1C2)N3C

Standard InChI:  InChI=1S/C19H23N3O4/c1-21-12-7-11(19(24)25)18(21)13-6-10-4-3-5-16(26-2)17(10)15(9-23)22(13)14(12)8-20/h3-5,11-15,18,23H,6-7,9H2,1-2H3,(H,24,25)/t11-,12-,13+,14+,15+,18-/m1/s1

Standard InChI Key:  YGWHMSNGVVTUIT-NMNXUWDSSA-N

Molecule Features

Natural Product: Yes

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: 357.41

Molecular Weight (Monoisotopic): 357.1689

AlogP: 0.63

#Rotatable Bonds: 3

Polar Surface Area: 97.03

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.75

CX Basic pKa: 6.26

CX LogP: -1.98

CX LogD: -2.66

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: 1.26

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