ID: ALA464542

Max Phase: Preclinical

Molecular Formula: C29H46N2O6

Molecular Weight: 518.70

Molecule Type: Small molecule

Representations

Synonyms (1): Pseudotrienic acid B
Synonyms from Alternative Forms(1):

Canonical SMILES:  CCCCCCCC(O)/C=C/C(C)=C/CC(=O)NC[C@H](O)[C@H](C)C(=O)NCC/C=C/C=C/C=C/C(=O)O

Standard InChI:  InChI=1S/C29H46N2O6/c1-4-5-6-9-12-15-25(32)19-17-23(2)18-20-27(34)31-22-26(33)24(3)29(37)30-21-14-11-8-7-10-13-16-28(35)36/h7-8,10-11,13,16-19,24-26,32-33H,4-6,9,12,14-15,20-22H2,1-3H3,(H,30,37)(H,31,34)(H,35,36)/b10-7+,11-8+,16-13+,19-17+,23-18+/t24-,25?,26-/m0/s1

Standard InChI Key:  KUBFEPFJIGSSKC-DXIDGMHMSA-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: 518.70

Molecular Weight (Monoisotopic): 518.3356

AlogP: 3.97

#Rotatable Bonds: 20

Polar Surface Area: 135.96

Molecular Species: ACID

HBA: 5

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.65

CX Basic pKa:

CX LogP: 3.62

CX LogD: 0.94

Aromatic Rings: 0

Heavy Atoms: 37

QED Weighted: 0.09

Np Likeness Score: 1.79

References

1. Pohanka A, Broberg A, Johansson M, Kenne L, Levenfors J..  (2005)  Pseudotrienic acids A and B, two bioactive metabolites from Pseudomonas sp. MF381-IODS.,  68  (9): [PMID:16180818] [10.1021/np050243a]

Source

Source(1):

• Scientific Literature