Mycotrienin I; Ansatrienin B

ID: ALA5281386

Chembl Id: CHEMBL5281386

Max Phase: Preclinical

Molecular Formula: C36H48N2O8

Molecular Weight: 636.79

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\CCC2=CC(=O)C=C(NC(=O)C1)C2=O

Standard InChI:  InChI=1S/C36H48N2O8/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/h5-7,11-12,14,18,20-21,24-26,29,31,33,41H,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:  WWUVMHRJRCRFSL-UOZMSBJPSA-N

Alternative Forms

1. Parent:

   

   ALA5281386

   ---

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: 636.79

Molecular Weight (Monoisotopic): 636.3411

AlogP: 4.26

#Rotatable Bonds: 5

Polar Surface Area: 148.10

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.46

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 0

Heavy Atoms: 46

QED Weighted: 0.23

Np Likeness Score: 1.16

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