Ohmline

ID: ALA5278050

Max Phase: Preclinical

Molecular Formula: C32H62O13

Molecular Weight: 654.84

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCCCCCCOCC(COC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)OC

Standard InChI:  InChI=1S/C32H62O13/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-41-20-22(40-2)21-42-31-29(39)27(37)30(24(19-34)44-31)45-32-28(38)26(36)25(35)23(18-33)43-32/h22-39H,3-21H2,1-2H3/t22?,23-,24-,25+,26+,27-,28-,29-,30-,31?,32+/m1/s1

Standard InChI Key:  KFOXCDWOUVXUOL-BBPXXJFSSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5278050

   ---

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

Calculated Properties

Molecular Weight: 654.84

Molecular Weight (Monoisotopic): 654.4190

AlogP: 1.14

#Rotatable Bonds: 25

Polar Surface Area: 196.99

Molecular Species: NEUTRAL

HBA: 13

HBD: 7

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.94

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: ┄

Heavy Atoms: 45

QED Weighted: 0.07

Np Likeness Score: 1.26

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