ID: ALA467210

Max Phase: Preclinical

Molecular Formula: C29H37NO5

Molecular Weight: 479.62

Molecule Type: Small molecule

Representations

Synonyms (1): Cytochalasin Z6
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1C/C=C/[C@H]2[C@@H]3O[C@]3(C)[C@@H](C)[C@H]3[C@H](Cc4ccccc4)NC(=O)[C@]32OC(=O)/C=C/CC(O)CC1

Standard InChI:  InChI=1S/C29H37NO5/c1-18-9-7-13-22-26-28(3,35-26)19(2)25-23(17-20-10-5-4-6-11-20)30-27(33)29(22,25)34-24(32)14-8-12-21(31)16-15-18/h4-8,10-11,13-14,18-19,21-23,25-26,31H,9,12,15-17H2,1-3H3,(H,30,33)/b13-7+,14-8+/t18-,19-,21?,22-,23-,25-,26-,28+,29+/m0/s1

Standard InChI Key:  MDJGLFFJLUGHOF-KWYMRMFBSA-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: 479.62

Molecular Weight (Monoisotopic): 479.2672

AlogP: 3.73

#Rotatable Bonds: 2

Polar Surface Area: 88.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.13

CX Basic pKa:

CX LogP: 4.28

CX LogD: 4.28

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: 2.78

References

1. Evidente A, Andolfi A, Vurro M, Zonno MC, Motta A..  (2003)  Cytochalasins Z4, Z5, and Z6, three new 24-Oxa[14]cytochalasans produced by Phoma exigua var. heteromorpha.,  66  (12): [PMID:14695792] [10.1021/np030252o]

Source

Source(1):

• Scientific Literature