Trienomycin J

ID: ALA4209314

Chembl Id: CHEMBL4209314

PubChem CID: 145963807

Max Phase: Preclinical

Molecular Formula: C36H52N2O7

Molecular Weight: 624.82

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

Standard InChI:  InChI=1S/C36H52N2O7/c1-24(2)14-12-19-33(40)37-27(5)36(43)45-32-18-11-9-7-8-10-17-31(44-6)23-34(41)38-29-20-28(21-30(39)22-29)16-13-15-25(3)35(42)26(32)4/h7-11,15,17,20-22,24,26-27,31-32,35,39,42H,12-14,16,18-19,23H2,1-6H3,(H,37,40)(H,38,41)/b8-7+,11-9+,17-10+,25-15-/t26-,27+,31-,32-,35-/m0/s1

Standard InChI Key:  BKJXZBALKMPKBS-PTHLKMDCSA-N

Alternative Forms

1. Parent:

   

   ALA4209314

   ---

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: 624.82

Molecular Weight (Monoisotopic): 624.3775

AlogP: 5.93

#Rotatable Bonds: 8

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: 5.82

CX LogD: 5.81

Aromatic Rings: 1

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: 1.60

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