34-hydroxymycotrienin

ID: ALA5283231

Max Phase: Preclinical

Molecular Formula: C36H50N2O9

Molecular Weight: 654.80

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)C2CCCC(O)C2)[C@H](C)[C@@H](O)/C(C)=C\CCc2cc(O)cc(c2O)NC(=O)C1

Standard InChI:  InChI=1S/C36H50N2O9/c1-22-12-10-13-25-18-28(40)20-30(34(25)43)38-32(41)21-29(46-4)16-8-6-5-7-9-17-31(23(2)33(22)42)47-36(45)24(3)37-35(44)26-14-11-15-27(39)19-26/h5-9,12,16,18,20,23-24,26-27,29,31,33,39-40,42-43H,10-11,13-15,17,19,21H2,1-4H3,(H,37,44)(H,38,41)/b6-5+,9-7+,16-8+,22-12-/t23-,24+,26?,27?,29-,31-,33-/m0/s1

Standard InChI Key:  OWCPPCMDPHYXTE-GBJPVNARSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5283231

   ---

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: 654.80

Molecular Weight (Monoisotopic): 654.3516

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 174.65

Molecular Species: NEUTRAL

HBA: 9

HBD: 6

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.36

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.91

Aromatic Rings: 1

Heavy Atoms: 47

QED Weighted: 0.12

Np Likeness Score: 1.29

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