Cytotrienin A

ID: ALA5270349

Chembl Id: CHEMBL5270349

Max Phase: Preclinical

Molecular Formula: C37H48N2O8

Molecular Weight: 648.80

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](OC(=O)C2(NC(=O)C3=CCCCC3)CC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1

Standard InChI:  InChI=1S/C37H48N2O8/c1-24-13-12-16-27-21-28(40)22-30(34(27)43)38-32(41)23-29(46-3)17-10-5-4-6-11-18-31(25(2)33(24)42)47-36(45)37(19-20-37)39-35(44)26-14-8-7-9-15-26/h4-6,10-11,13-14,17,21-22,25,29,31,33,40,42-43H,7-9,12,15-16,18-20,23H2,1-3H3,(H,38,41)(H,39,44)/b5-4+,11-6+,17-10+,24-13-/t25-,29-,31-,33-/m0/s1

Standard InChI Key:  HNVKTRONBDHSPT-QETCNUOWSA-N

Alternative Forms

1. Parent:

   

   ALA5270349

   ---

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: 648.80

Molecular Weight (Monoisotopic): 648.3411

AlogP: 5.45

#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: 5.28

CX LogD: 5.28

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: 1.22

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