ID: ALA2312773

Max Phase: Preclinical

Molecular Formula: C76H146O13

Molecular Weight: 1267.99

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C76H146O13/c1-5-9-13-17-21-25-29-33-35-39-43-47-51-55-59-63(57-53-49-45-41-37-31-27-23-19-15-11-7-3)73(83)85-61-65-67(77)69(79)71(81)75(87-65)89-76-72(82)70(80)68(78)66(88-76)62-86-74(84)64(58-54-50-46-42-38-32-28-24-20-16-12-8-4)60-56-52-48-44-40-36-34-30-26-22-18-14-10-6-2/h63-72,75-82H,5-62H2,1-4H3/t63?,64?,65-,66-,67-,68-,69+,70+,71-,72-,75-,76-/m1/s1

Standard InChI Key:  HQPBLTFQYRDKJA-DWMBBPGXSA-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: 1267.99

Molecular Weight (Monoisotopic): 1267.0763

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