Trienomycin K

ID: ALA4204447

Chembl Id: CHEMBL4204447

PubChem CID: 145978721

Max Phase: Preclinical

Molecular Formula: C33H46N2O7

Molecular Weight: 582.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=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/C33H46N2O7/c1-6-13-30(37)34-24(4)33(40)42-29-17-11-9-7-8-10-16-28(41-5)21-31(38)35-26-18-25(19-27(36)20-26)15-12-14-22(2)32(39)23(29)3/h7-11,14,16,18-20,23-24,28-29,32,36,39H,6,12-13,15,17,21H2,1-5H3,(H,34,37)(H,35,38)/b8-7+,11-9+,16-10+,22-14-/t23-,24+,28-,29-,32-/m0/s1

Standard InChI Key:  QQOGUOJNGXXPQE-LMRQHOECSA-N

Alternative Forms

1. Parent:

   

   ALA4204447

   ---

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: 582.74

Molecular Weight (Monoisotopic): 582.3305

AlogP: 4.90

#Rotatable Bonds: 6

Polar Surface Area: 134.19

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: 4.64

CX LogD: 4.63

Aromatic Rings: 1

Heavy Atoms: 42

QED Weighted: 0.28

Np Likeness Score: 1.59

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