ID: ALA505039

Max Phase: Preclinical

Molecular Formula: C34H40N2O5

Molecular Weight: 556.70

Molecule Type: Small molecule

Representations

Synonyms (1): Chaetoglobosin K
Synonyms from Alternative Forms(1):

Canonical SMILES:  CC[C@H]1C2[C@H]([C@@H](C)c3c[nH]c4ccccc34)NC(=O)[C@@]23C(=O)/C=C\C(=O)[C@H](O)/C(C)=C\[C@@H](C)C/C=C/[C@H]3[C@@H]2O[C@]12C

Standard InChI:  InChI=1S/C34H40N2O5/c1-6-23-28-29(20(4)22-17-35-25-13-8-7-11-21(22)25)36-32(40)34(28)24(31-33(23,5)41-31)12-9-10-18(2)16-19(3)30(39)26(37)14-15-27(34)38/h7-9,11-18,20,23-24,28-31,35,39H,6,10H2,1-5H3,(H,36,40)/b12-9+,15-14-,19-16-/t18-,20-,23-,24-,28?,29-,30+,31-,33+,34-/m0/s1

Standard InChI Key:  RSYKJHLWNMXRKZ-XAFRNTPPSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 556.70

Molecular Weight (Monoisotopic): 556.2937

AlogP: 4.78

#Rotatable Bonds: 3

Polar Surface Area: 111.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.82

CX Basic pKa:

CX LogP: 5.14

CX LogD: 5.14

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: 2.54

References

1. Bryant FO, Cutler HG, Parker SR, Jacyno JM.  (1994)  Effect of Fungal Natural Products in an Agrobacterium tumefaciens Potato Disc Assay,  57  (5): [10.1021/np50107a012]

Source

Source(1):

• Scientific Literature