ID: ALA3828462

Max Phase: Preclinical

Molecular Formula: C67H79BrF3N17O17S

Molecular Weight: 1563.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)CN(NC(=O)Cc1ccccc1)C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CN(NC(C)=O)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C67H79BrF3N17O17S/c1-44(89)75-84(61(97)36-79(2)56(92)40-87-66(101)105-65(78-87)53-25-24-52(106-53)47-16-20-50(68)21-17-47)42-60(96)83(34-46-14-11-15-49(32-46)67(69,70)71)39-62(98)85(76-55(91)33-45-12-5-4-6-13-45)43-63(99)86(77-64(100)48-18-22-51(23-19-48)88(102)103)41-59(95)82(30-31-104-3)38-58(94)81(29-10-8-27-73)37-57(93)80(35-54(74)90)28-9-7-26-72/h4-6,11-25,32H,7-10,26-31,33-43,72-73H2,1-3H3,(H2,74,90)(H,75,89)(H,76,91)(H,77,100)

Standard InChI Key:  JVUFYHWTSMKKCB-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: 1563.44

Molecular Weight (Monoisotopic): 1561.4696

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