ID: ALA3827685

Max Phase: Preclinical

Molecular Formula: C51H64BrClN14O11S

Molecular Weight: 1196.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccc(N(C)C)cc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C51H64BrClN14O11S/c1-61(2)39-18-16-38(17-19-39)57-50(75)60-66(31-45(71)64(26-27-77-3)30-44(70)63(25-7-5-23-55)29-43(69)62(28-42(56)68)24-6-4-22-54)46(72)32-65(58-48(74)35-10-14-37(53)15-11-35)47(73)33-67-51(76)78-49(59-67)41-21-20-40(79-41)34-8-12-36(52)13-9-34/h8-21H,4-7,22-33,54-55H2,1-3H3,(H2,56,68)(H,58,74)(H2,57,60,75)

Standard InChI Key:  LBMLBORJIBPVJP-UHFFFAOYSA-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: 1196.58

Molecular Weight (Monoisotopic): 1194.3472

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. Sarma BK, Liu X, Kodadek T..  (2016)  Identification of selective covalent inhibitors of platelet activating factor acetylhydrolase 1B2 from the screening of an oxadiazolone-capped peptoid-azapeptoid hybrid library.,  24  (17): [PMID:27160052] [10.1016/j.bmc.2016.04.047]

Source

Source(1):

• Scientific Literature