ID: ALA3827338

Max Phase: Preclinical

Molecular Formula: C51H63BrClN13O11S

Molecular Weight: 1181.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)N[C@H](C)c1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C51H63BrClN13O11S/c1-34(35-10-4-3-5-11-35)57-50(74)60-65(31-45(70)63(26-27-76-2)30-44(69)62(25-9-7-23-55)29-43(68)61(28-42(56)67)24-8-6-22-54)46(71)32-64(58-48(73)37-14-18-39(53)19-15-37)47(72)33-66-51(75)77-49(59-66)41-21-20-40(78-41)36-12-16-38(52)17-13-36/h3-5,10-21,34H,6-9,22-33,54-55H2,1-2H3,(H2,56,67)(H,58,73)(H2,57,60,74)/t34-/m1/s1

Standard InChI Key:  HVAHUZXIBUJYKW-UUWRZZSWSA-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: 1181.57

Molecular Weight (Monoisotopic): 1179.3363

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

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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