Mycotrienin II; Ansatrienin A

ID: ALA5289881

Chembl Id: CHEMBL5289881

Max Phase: Preclinical

Molecular Formula: C36H50N2O8

Molecular Weight: 638.80

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1

Standard InChI:  InChI=1S/C36H50N2O8/c1-23-14-13-17-27-20-28(39)21-30(34(27)42)38-32(40)22-29(45-4)18-11-6-5-7-12-19-31(24(2)33(23)41)46-36(44)25(3)37-35(43)26-15-9-8-10-16-26/h5-7,11-12,14,18,20-21,24-26,29,31,33,39,41-42H,8-10,13,15-17,19,22H2,1-4H3,(H,37,43)(H,38,40)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,29-,31-,33-/m0/s1

Standard InChI Key:  VVJDHJZQBGWPEQ-UOZMSBJPSA-N

Alternative Forms

1. Parent:

   

   ALA5289881

   ---

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: 638.80

Molecular Weight (Monoisotopic): 638.3567

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 154.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.36

CX Basic pKa:

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 1

Heavy Atoms: 46

QED Weighted: 0.12

Np Likeness Score: 1.11

References

1. Yang X, Wu W, Li H, Zhang M, Chu Z, Wang X, Sun P..  (2022)  Natural occurrence, bioactivity, and biosynthesis of triene-ansamycins.,  244  [PMID:36240545] [10.1016/j.ejmech.2022.114815]

Source

Source(1):

• Scientific Literature