ID: ALA3827129

Max Phase: Preclinical

Molecular Formula: C67H82BrN19O20S

Molecular Weight: 1585.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)NN(CC(=O)N(CC(=O)N(CCOC)CC(=O)N(CCCCN)CC(=O)N(CCCCN)CC(N)=O)NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)CN(NC(=O)c1ccc(OC)cc1)C(=O)CN(NC(=O)Nc1ccccc1)C(=O)CN(C)C(=O)Cn1nc(-c2ccc(-c3ccc(Br)cc3)s2)oc1=O

Standard InChI:  InChI=1S/C67H82BrN19O20S/c1-5-106-66(100)77-85(43-60(95)82(73-62(97)45-17-23-49(24-18-45)87(102)103)40-57(92)81(33-34-104-3)38-56(91)80(32-12-10-30-70)37-55(90)79(35-53(71)88)31-11-9-29-69)61(96)41-83(74-63(98)46-19-25-50(105-4)26-20-46)59(94)42-84(76-65(99)72-48-13-7-6-8-14-48)58(93)36-78(2)54(89)39-86-67(101)107-64(75-86)52-28-27-51(108-52)44-15-21-47(68)22-16-44/h6-8,13-28H,5,9-12,29-43,69-70H2,1-4H3,(H2,71,88)(H,73,97)(H,74,98)(H,77,100)(H2,72,76,99)

Standard InChI Key:  XCSQFFOXQJJNTE-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: 1585.48

Molecular Weight (Monoisotopic): 1583.4888

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