Thiazinotrienomycin C

ID: ALA5276226

Chembl Id: CHEMBL5276226

Max Phase: Preclinical

Molecular Formula: C36H49N3O8S

Molecular Weight: 683.87

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)CC(C)C)[C@H](C)[C@@H](O)/C(C)=C\CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1

Standard InChI:  InChI=1S/C36H49N3O8S/c1-21(2)17-30(40)37-24(5)36(45)47-29-16-11-9-7-8-10-14-25(46-6)18-31(41)38-27-19-28-35(48-20-32(42)39-28)26(34(27)44)15-12-13-22(3)33(43)23(29)4/h7-11,13-14,19,21,23-25,29,33,43-44H,12,15-18,20H2,1-6H3,(H,37,40)(H,38,41)(H,39,42)/b8-7+,11-9+,14-10+,22-13-/t23-,24+,25-,29-,33-/m0/s1

Standard InChI Key:  SLGSWDUTFSZPCE-HTWDPBSRSA-N

Alternative Forms

1. Parent:

   

   ALA5276226

   ---

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: 683.87

Molecular Weight (Monoisotopic): 683.3240

AlogP: 5.19

#Rotatable Bonds: 6

Polar Surface Area: 163.29

Molecular Species: NEUTRAL

HBA: 9

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.14

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.17

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.12

Np Likeness Score: 1.08

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