ID: ALA3827742

Max Phase: Preclinical

Molecular Formula: C68H83BrClN17O18S

Molecular Weight: 1573.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  COCCC(=O)NN(CC(=O)N(CC(=O)N(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)Cc1ccc2c(c1)OCO2)NC(=O)Nc1ccccc1)NC(=O)c1ccc(Cl)cc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C68H83BrClN17O18S/c1-79(57(90)40-87-68(100)105-66(77-87)54-24-23-53(106-54)46-14-18-48(69)19-15-46)36-62(95)84(75-56(89)25-31-101-2)42-63(96)85(76-65(98)47-16-20-49(70)21-17-47)43-64(97)86(78-67(99)74-50-11-5-4-6-12-50)41-61(94)83(34-45-13-22-51-52(33-45)104-44-103-51)39-60(93)82(30-32-102-3)38-59(92)81(29-10-8-27-72)37-58(91)80(35-55(73)88)28-9-7-26-71/h4-6,11-24,33H,7-10,25-32,34-44,71-72H2,1-3H3,(H2,73,88)(H,75,89)(H,76,98)(H2,74,78,99)

Standard InChI Key:  OZKACVYHVAJULB-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: 1573.94

Molecular Weight (Monoisotopic): 1571.4695

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