Hydroxymycotrienin A

ID: ALA5265892

Chembl Id: CHEMBL5265892

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](OC(=O)[C@@H](C)NC(=O)C2CCCCC2)[C@H](C)[C@@H](O)/C(C)=C\CCC2=C(O)C(=O)C=C(NC(=O)C1)C2=O

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

Standard InChI Key:  DRLAPUYORJAEHQ-XBJWRHSSSA-N

Alternative Forms

1. Parent:

   

   ALA5265892

   ---

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: 5.66

CX Basic pKa:

CX LogP: 3.75

CX LogD: 2.01

Aromatic Rings: 0

Heavy Atoms: 47

QED Weighted: 0.19

Np Likeness Score: 1.32

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