Trienomycin E

ID: ALA4213035

Chembl Id: CHEMBL4213035

PubChem CID: 145966978

Max Phase: Preclinical

Molecular Formula: C35H50N2O7

Molecular Weight: 610.79

Molecule Type: Small molecule

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)CCC(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2)NC(=O)C1

Standard InChI:  InChI=1S/C35H50N2O7/c1-23(2)17-18-32(39)36-26(5)35(42)44-31-16-11-9-7-8-10-15-30(43-6)22-33(40)37-28-19-27(20-29(38)21-28)14-12-13-24(3)34(41)25(31)4/h7-11,13,15,19-21,23,25-26,30-31,34,38,41H,12,14,16-18,22H2,1-6H3,(H,36,39)(H,37,40)/b8-7+,11-9+,15-10+,24-13-/t25-,26+,30-,31-,34-/m0/s1

Standard InChI Key:  JJBUXIPSVLPJSA-FBGLVCBZSA-N

Alternative Forms

1. Parent:

   

   ALA4213035

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 610.79

Molecular Weight (Monoisotopic): 610.3618

AlogP: 5.54

#Rotatable Bonds: 7

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: 5.37

CX LogD: 5.37

Aromatic Rings: 1

Heavy Atoms: 44

QED Weighted: 0.24

Np Likeness Score: 1.57

References

1. Tang D, Liu LL, He QR, Yan W, Li D, Gao JM..  (2018)  Ansamycins with Antiproliferative and Antineuroinflammatory Activity from Moss-Soil-Derived Streptomyces cacaoi subsp. asoensis H2S5.,  81  (9): [PMID:30132670] [10.1021/acs.jnatprod.8b00203]

2. 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