ID: ALA597102

Max Phase: Preclinical

Molecular Formula: C26H40ClN5O

Molecular Weight: 438.64

Molecule Type: Small molecule

Representations

Synonyms (1): Ageloxime-D
Synonyms from Alternative Forms(1):

Canonical SMILES:  C=C1CC[C@@H]2C(C)(C)CCC[C@@]2(C)[C@@H]1CC/C(C)=C/C[n+]1cn(C)c2nc[nH]/c(=N\O)c21.[Cl-]

Standard InChI:  InChI=1S/C26H39N5O.ClH/c1-18(12-15-31-17-30(6)24-22(31)23(29-32)27-16-28-24)8-10-20-19(2)9-11-21-25(3,4)13-7-14-26(20,21)5;/h12,16-17,20-21H,2,7-11,13-15H2,1,3-6H3,(H-,27,28,29,32);1H/b18-12+;/t20-,21-,26+;/m1./s1

Standard InChI Key:  QDOMHYWIMJTPLY-ZHZNLTMTSA-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: 438.64

Molecular Weight (Monoisotopic): 438.3227

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.65

CX Basic pKa: 0.62

CX LogP: 1.09

CX LogD: -0.05

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.30

Np Likeness Score: 2.52

References

1. Hertiani T, Edrada-Ebel R, Ortlepp S, van Soest RW, de Voogd NJ, Wray V, Hentschel U, Kozytska S, Müller WE, Proksch P..  (2010)  From anti-fouling to biofilm inhibition: new cytotoxic secondary metabolites from two Indonesian Agelas sponges.,  18  (3): [PMID:20061160] [10.1016/j.bmc.2009.12.028]

Source

Source(1):

• Scientific Literature