Trienomycino C

ID: ALA5278915

Chembl Id: CHEMBL5278915

Max Phase: Preclinical

Molecular Formula: C34H48N2O7

Molecular Weight: 596.77

Names and Identifiers

Canonical SMILES:  CC[C@H](C)C(=O)N[C@H](C)C(=O)O[C@H]1C/C=C/C=C/C=C/[C@H](OC)CC(=O)Nc2cc(O)cc(c2)CC/C=C(/C)[C@H](O)[C@H]1C

Standard InChI:  InChI=1S/C34H48N2O7/c1-7-22(2)33(40)35-25(5)34(41)43-30-17-12-10-8-9-11-16-29(42-6)21-31(38)36-27-18-26(19-28(37)20-27)15-13-14-23(3)32(39)24(30)4/h8-12,14,16,18-20,22,24-25,29-30,32,37,39H,7,13,15,17,21H2,1-6H3,(H,35,40)(H,36,38)/b9-8+,12-10+,16-11+,23-14-/t22-,24-,25+,29-,30-,32-/m0/s1

Standard InChI Key:  UCWPFJPJRPFKOD-QOHNNRARSA-N

Alternative Forms

1. Parent:

   

   ALA5278915

   ---

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: 596.77

Molecular Weight (Monoisotopic): 596.3462

AlogP: 5.15

#Rotatable Bonds: 6

Polar Surface Area: 134.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 1

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 1.67

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