ID: ALA3828308

Max Phase: Preclinical

Molecular Formula: C64H90BrN17O17S

Molecular Weight: 1481.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCC(=O)NN(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccccc1)C(=O)CN(CCCN1CCCC1=O)C(=O)CN(NC(=O)OCC)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C64H90BrN17O17S/c1-5-7-19-51(84)69-79(44-60(93)80(70-61(94)46-17-9-8-10-18-46)42-57(90)78(34-35-97-4)39-55(88)76(30-14-12-28-67)38-54(87)75(36-50(68)83)29-13-11-27-66)59(92)40-77(33-16-32-74-31-15-20-52(74)85)56(89)43-81(72-63(95)98-6-2)58(91)37-73(3)53(86)41-82-64(96)99-62(71-82)49-26-25-48(100-49)45-21-23-47(65)24-22-45/h8-10,17-18,21-26H,5-7,11-16,19-20,27-44,66-67H2,1-4H3,(H2,68,83)(H,69,84)(H,70,94)(H,72,95)

Standard InChI Key:  PXIHTRHUNLZJFH-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: 1481.50

Molecular Weight (Monoisotopic): 1479.5605

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