ID: ALA2312791

Max Phase: Preclinical

Molecular Formula: C78H150O15

Molecular Weight: 1328.04

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCCCCCCCCCCCCC[C@@H](OC)[C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@H]1O[C@H](O[C@H]2O[C@H](COC(=O)[C@H](CCCCCCCCCCCCCC)[C@@H](CCCCCCCCCCCCCCC)OC)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C78H150O15/c1-7-11-15-19-23-27-31-35-39-43-47-51-55-59-65(87-5)63(57-53-49-45-41-37-33-29-25-21-17-13-9-3)75(85)89-61-67-69(79)71(81)73(83)77(91-67)93-78-74(84)72(82)70(80)68(92-78)62-90-76(86)64(58-54-50-46-42-38-34-30-26-22-18-14-10-4)66(88-6)60-56-52-48-44-40-36-32-28-24-20-16-12-8-2/h63-74,77-84H,7-62H2,1-6H3/t63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73-,74-,77-,78-/m1/s1

Standard InChI Key:  OFCNMFPNAAAIFK-WOIYVFRSSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1328.04

Molecular Weight (Monoisotopic): 1327.0975

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

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