Standard InChI: InChI=1S/C19H17ClN8S2/c1-4-11-29-18-22-16(13-5-7-14(20)8-6-13)15(12-21)17(23-18)30-19-24-25-26-28(19)10-9-27(2)3/h1,5-8H,9-11H2,2-3H3
Standard InChI Key: WSVQEZQRWDGIQG-UHFFFAOYSA-N
Associated Targets(Human)
KYSE-70 cell line 224 Activities
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PC-9 1037 Activities
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SMMC-7721 5516 Activities
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PC-3 62116 Activities
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MCF7 126967 Activities
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DCN1-like protein 1 571 Activities
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Molecule Features
Natural Product: No
Oral: No
Chemical Probe: No
Parenteral: No
Molecule Type: Unknown
Topical: No
First In Class: No
Black Box: No
Chirality: No
Availability: No
Prodrug: No
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Properties
Molecular Weight: 456.99
Molecular Weight (Monoisotopic): 456.0706
AlogP: 3.09
#Rotatable Bonds: 8
Polar Surface Area: 96.41
Molecular Species: NEUTRAL
HBA: 10
HBD: 0
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 8.33
CX LogP: 4.84
CX LogD: 3.86
Aromatic Rings: 3
Heavy Atoms: 30
QED Weighted: 0.22
Np Likeness Score: -2.53
References
1.Zhou W, Ma L, Ding L, Guo Q, He Z, Yang J, Qiao H, Li L, Yang J, Yu S, Zhao L, Wang S, Liu HM, Suo Z, Zhao W.. (2019) Potent 5-Cyano-6-phenyl-pyrimidin-Based Derivatives Targeting DCN1-UBE2M Interaction., 62 (11):[PMID:31157974][10.1021/acs.jmedchem.9b00003]
