ID: ALA5274380

Max Phase: Preclinical

Molecular Formula: C27H52O9

Molecular Weight: 520.70

Representations

Canonical SMILES:  CCCCCCCCCCCCCCCCCC(=O)OCC(O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C27H52O9/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)34-19-21(29)20-35-27-26(33)25(32)24(31)22(18-28)36-27/h21-22,24-29,31-33H,2-20H2,1H3/t21?,22-,24-,25+,26-,27+/m1/s1

Standard InChI Key:  MBFYCKZNLJDPEC-YDOJBQOCSA-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: 520.70

Molecular Weight (Monoisotopic): 520.3611

AlogP: 2.97

#Rotatable Bonds: 22

Polar Surface Area: 145.91

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.20

CX Basic pKa:

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 0

Heavy Atoms: 36

QED Weighted: 0.11

Np Likeness Score: 1.16

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