ID: ALA258218

Max Phase: Preclinical

Molecular Formula: C53H54Cl2N8O9S

Molecular Weight: 1050.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(CCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)[C@H](O)C(=O)N[C@H]1Cc2ccc3c(c2)[C@]24c5cccc(c5O[C@@H]2O3)-c2cccc3[nH]c(Cl)c(c23)-c2oc(nc2Cl)-c2nc(oc24)[C@H](C(C)C)NC1=O

Standard InChI:  InChI=1S/C53H54Cl2N8O9S/c1-23(2)38-49-61-40-44(72-49)53-28-13-8-12-27(26-11-9-14-30-36(26)37(45(54)57-30)43-46(55)63-50(40)70-43)42(28)71-51(53)69-33-18-17-25(20-29(33)53)21-31(47(66)60-38)58-48(67)41(65)24(3)10-6-7-19-56-35(64)16-5-4-15-34-39-32(22-73-34)59-52(68)62-39/h8-9,11-14,17-18,20,23-24,31-32,34,38-39,41,51,57,65H,4-7,10,15-16,19,21-22H2,1-3H3,(H,56,64)(H,58,67)(H,60,66)(H2,59,62,68)/t24?,31-,32-,34-,38-,39-,41-,51-,53-/m0/s1

Standard InChI Key:  JMXCTFAAJSQSIY-ZQKOSHQGSA-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: 1050.03

Molecular Weight (Monoisotopic): 1048.3112

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Wang G, Shang L, Burgett AW, Harran PG, Wang X..  (2007)  Diazonamide toxins reveal an unexpected function for ornithine delta-amino transferase in mitotic cell division.,  104  (7): [PMID:17287350] [10.1073/pnas.0610832104]

Source

Source(1):

• Scientific Literature