ID: ALA5284037

Max Phase: Preclinical

Molecular Formula: C34H68N2O9

Molecular Weight: 648.92

Representations

Canonical SMILES:  C[C@@H](N)[C@H](O)CCCCCCCC(=O)CCCCCCCCCCCCCC[C@H](O)[C@H](N)CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C34H68N2O9/c1-25(35)28(39)21-17-14-10-12-16-20-26(38)19-15-11-8-6-4-2-3-5-7-9-13-18-22-29(40)27(36)24-44-34-33(43)32(42)31(41)30(23-37)45-34/h25,27-34,37,39-43H,2-24,35-36H2,1H3/t25-,27-,28-,29+,30-,31-,32+,33-,34-/m1/s1

Standard InChI Key:  DVBWWNHCQFZFCN-PJIUIRCGSA-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: 648.92

Molecular Weight (Monoisotopic): 648.4925

AlogP: 2.96

#Rotatable Bonds: 29

Polar Surface Area: 208.95

Molecular Species: BASE

HBA: 11

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.21

CX Basic pKa: 9.92

CX LogP: 3.62

CX LogD: -0.47

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.06

Np Likeness Score: 1.28

References

1. Govindarajan M..  (2018)  Amphiphilic glycoconjugates as potential anti-cancer chemotherapeutics.,  143  [PMID:29126728] [10.1016/j.ejmech.2017.10.015]

Source

Source(1):

• Scientific Literature