Thiazinotrienomycin B

ID: ALA5266756

Chembl Id: CHEMBL5266756

Max Phase: Preclinical

Molecular Formula: C38H51N3O8S

Molecular Weight: 709.91

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)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc3c(c(c2O)NC(=O)C1)SCC(=O)N3

Standard InChI:  InChI=1S/C38H51N3O8S/c1-23-14-13-17-27-20-29-36(50-22-32(43)40-29)33(35(27)45)41-31(42)21-28(48-4)18-11-6-5-7-12-19-30(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14,18,20,24-26,28,30,34,44-45H,8-10,13,15-17,19,21-22H2,1-4H3,(H,39,46)(H,40,43)(H,41,42)/b6-5+,12-7+,18-11+,23-14-/t24-,25+,28-,30-,34-/m0/s1

Standard InChI Key:  NRAZLFGRQJQEJK-FWCHWCATSA-N

Alternative Forms

1. Parent:

   

   ALA5266756

   ---

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: 709.91

Molecular Weight (Monoisotopic): 709.3397

AlogP: 5.73

#Rotatable Bonds: 5

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: 4.86

CX LogD: 4.86

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 0.92

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