ID: ALA3828704

Max Phase: Preclinical

Molecular Formula: C71H80Br2ClN17O18S

Molecular Weight: 1686.85

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(Cl)cc1)C(=O)CN(NC(=O)Oc1ccccc1)C(=O)CN(NC(=O)c1ccc(Br)cc1)C(=O)CN(NC(=O)OCc1ccccc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C71H80Br2ClN17O18S/c1-83(58(93)41-91-71(105)109-68(80-91)56-30-29-55(110-56)48-17-23-51(72)24-18-48)38-62(97)89(81-69(103)107-46-47-13-5-3-6-14-47)44-64(99)88(79-66(101)49-19-25-52(73)26-20-49)43-65(100)90(82-70(104)108-54-15-7-4-8-16-54)45-63(98)87(78-67(102)50-21-27-53(74)28-22-50)42-61(96)86(35-36-106-2)40-60(95)85(34-12-10-32-76)39-59(94)84(37-57(77)92)33-11-9-31-75/h3-8,13-30H,9-12,31-46,75-76H2,1-2H3,(H2,77,92)(H,78,102)(H,79,101)(H,81,103)(H,82,104)

Standard InChI Key:  WWIXOWOWJOQZEE-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: 1686.85

Molecular Weight (Monoisotopic): 1683.3643

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