Thiazinotrienomycin D

ID: ALA5289854

Chembl Id: CHEMBL5289854

Max Phase: Preclinical

Molecular Formula: C38H49N3O8S

Molecular Weight: 707.89

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)C2=CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCc2c(O)c(cc3c2SCC(=O)N3)NC(=O)C1

Standard InChI:  InChI=1S/C38H49N3O8S/c1-23-14-13-18-28-35(45)29(21-30-36(28)50-22-33(43)41-30)40-32(42)20-27(48-4)17-11-6-5-7-12-19-31(24(2)34(23)44)49-38(47)25(3)39-37(46)26-15-9-8-10-16-26/h5-7,11-12,14-15,17,21,24-25,27,31,34,44-45H,8-10,13,16,18-20,22H2,1-4H3,(H,39,46)(H,40,42)(H,41,43)/b6-5+,12-7+,17-11+,23-14-/t24-,25+,27-,31-,34-/m0/s1

Standard InChI Key:  NVTIRGZIENXFCP-QUHBBLROSA-N

Alternative Forms

1. Parent:

   

   ALA5289854

   ---

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: 707.89

Molecular Weight (Monoisotopic): 707.3240

AlogP: 5.65

#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: 4.71

CX LogD: 4.71

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.11

Np Likeness Score: 0.98

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