ID: ALA2312793

Max Phase: Preclinical

Molecular Formula: C56H106O13

Molecular Weight: 987.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCC(CCCCCCCCC)CCC(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)CCC(CCCCCCCCC)CCCCCCCCC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C56H106O13/c1-5-9-13-17-21-25-29-33-43(34-30-26-22-18-14-10-6-2)37-39-47(57)65-41-45-49(59)51(61)53(63)55(67-45)69-56-54(64)52(62)50(60)46(68-56)42-66-48(58)40-38-44(35-31-27-23-19-15-11-7-3)36-32-28-24-20-16-12-8-4/h43-46,49-56,59-64H,5-42H2,1-4H3/t45-,46-,49-,50-,51+,52+,53-,54-,55-,56-/m1/s1

Standard InChI Key:  ATPGTAUJSITPSF-LXOQPCSCSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 987.45

Molecular Weight (Monoisotopic): 986.7633

AlogP: 11.06

#Rotatable Bonds: 44

Polar Surface Area: 201.67

Molecular Species: NEUTRAL

HBA: 13

HBD: 6

#RO5 Violations: 4

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 11.91

CX Basic pKa:

CX LogP: 14.16

CX LogD: 14.16

Aromatic Rings: 0

Heavy Atoms: 69

QED Weighted: 0.02

Np Likeness Score: 0.72

References

1. Yamamoto H, Oda M, Nakano M, Watanabe N, Yabiku K, Shibutani M, Inoue M, Imagawa H, Nagahama M, Himeno S, Setsu K, Sakurai J, Nishizawa M..  (2013)  Development of vizantin, a safe immunostimulant, based on the structure-activity relationship of trehalose-6,6'-dicorynomycolate.,  56  (1): [PMID:23210481] [10.1021/jm3016443]

Source

Source(1):

• Scientific Literature