ID: ALA5185941

Max Phase: Preclinical

Molecular Formula: C33H39BF2N10O2S

Molecular Weight: 688.62

Representations

Canonical SMILES:  CC1=CC(C)=[N+]2C1=C(CCCCc1cn(CC(=O)N3CCc4nc(NC(=O)[C@@H]5CCN(C#N)C5)sc4C3)nn1)c1c(C)cc(C)n1[B-]2(F)F

Standard InChI:  InChI=1S/C33H39BF2N10O2S/c1-20-13-22(3)45-30(20)26(31-21(2)14-23(4)46(31)34(45,35)36)8-6-5-7-25-16-44(41-40-25)18-29(47)43-12-10-27-28(17-43)49-33(38-27)39-32(48)24-9-11-42(15-24)19-37/h13-14,16,24H,5-12,15,17-18H2,1-4H3,(H,38,39,48)/t24-/m1/s1

Standard InChI Key:  DHXYPFJKDQWPKY-XMMPIXPASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 688.62

Molecular Weight (Monoisotopic): 688.3039

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

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Np Likeness Score:

References

1. Jia Y, Kim RQ, Kooij R, Ovaa H, Sapmaz A, Geurink PP..  (2022)  Chemical Toolkit for PARK7: Potent, Selective, and High-Throughput.,  65  (19.0): [PMID:36149939] [10.1021/acs.jmedchem.2c01113]

Source

Source(1):

• Scientific Literature