ID: ALA2253154

Max Phase: Preclinical

Molecular Formula: C29H37NO5

Molecular Weight: 479.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/CC(O)CC[C@@H](C)C/C=C/[C@H]3[C@@H]1O

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

Standard InChI Key:  CKKNSYUDGHWTMW-FGZYXACLSA-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: 3.49

#Rotatable Bonds: 2

Polar Surface Area: 95.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa:

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.45

Np Likeness Score: 2.67

References

1. Cimmino A, Andolfi A, Berestetskiy A, Evidente A..  (2008)  Production of phytotoxins by Phoma exigua var. exigua, a potential mycoherbicide against perennial thistles.,  56  (15): [PMID:18598037] [10.1021/jf8004178]

Source

Source(1):

• Scientific Literature