ID: ALA3827906

Max Phase: Preclinical

Molecular Formula: C49H59BrClN13O11S

Molecular Weight: 1153.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(NC(=O)c1ccc(Cl)cc1)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C49H59BrClN13O11S/c1-74-26-25-61(29-42(67)60(24-8-6-22-53)28-41(66)59(27-40(54)65)23-7-5-21-52)43(68)30-63(58-48(72)55-37-9-3-2-4-10-37)44(69)31-62(56-46(71)34-13-17-36(51)18-14-34)45(70)32-64-49(73)75-47(57-64)39-20-19-38(76-39)33-11-15-35(50)16-12-33/h2-4,9-20H,5-8,21-32,52-53H2,1H3,(H2,54,65)(H,56,71)(H2,55,58,72)

Standard InChI Key:  VLCUEJVDJGHEME-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: 1153.51

Molecular Weight (Monoisotopic): 1151.3050

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