Hydroxymycotrienin B

ID: ALA5269481

Chembl Id: CHEMBL5269481

Max Phase: Preclinical

Molecular Formula: C36H48N2O9

Molecular Weight: 652.79

Names and Identifiers

Canonical SMILES:  CO[C@H]1/C=C/C=C/C=C/C[C@H](O)[C@H](C)[C@@H](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)/C(C)=C\CCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O

Standard InChI:  InChI=1S/C36H48N2O9/c1-22-14-13-18-27-32(42)28(21-30(40)33(27)43)38-31(41)20-26(46-4)17-11-6-5-7-12-19-29(39)23(2)34(22)47-36(45)24(3)37-35(44)25-15-9-8-10-16-25/h5-7,11-12,14,17,21,23-26,29,34,39,43H,8-10,13,15-16,18-20H2,1-4H3,(H,37,44)(H,38,41)/b6-5+,12-7+,17-11+,22-14-/t23-,24+,26-,29-,34-/m0/s1

Standard InChI Key:  VFYQTGKSDWNROF-UUUBMWPKSA-N

Alternative Forms

1. Parent:

   

   ALA5269481

   ---

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: 652.79

Molecular Weight (Monoisotopic): 652.3360

AlogP: 4.15

#Rotatable Bonds: 5

Polar Surface Area: 168.33

Molecular Species: ACID

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.55

CX Basic pKa:

CX LogP: 3.75

CX LogD: 1.90

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: 1.37

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