ID: ALA3828534

Max Phase: Preclinical

Molecular Formula: C69H86BrF3N16O14S

Molecular Weight: 1532.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCN(CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)C(=O)CN(Cc1cccc(C(F)(F)F)c1)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(CC(C)C)C(=O)CN(NC(=O)Cc1ccccc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C69H86BrF3N16O14S/c1-47(2)36-85(62(96)45-87(78-57(91)35-48-16-7-5-8-17-48)64(98)39-81(3)58(92)44-89-68(101)103-66(79-89)55-27-26-54(104-55)50-22-24-52(70)25-23-50)43-65(99)88(80-67(100)77-53-20-9-6-10-21-53)46-63(97)86(37-49-18-15-19-51(34-49)69(71,72)73)42-61(95)84(32-33-102-4)41-60(94)83(31-14-12-29-75)40-59(93)82(38-56(76)90)30-13-11-28-74/h5-10,15-27,34,47H,11-14,28-33,35-46,74-75H2,1-4H3,(H2,76,90)(H,78,91)(H2,77,80,100)

Standard InChI Key:  BEFFTAOHXRBBAD-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: 1532.51

Molecular Weight (Monoisotopic): 1530.5366

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