Standard InChI: InChI=1S/C22H26ClN7O/c1-13(31)28-4-6-29(7-5-28)15-9-16(10-15)30-11-17(14-2-3-18(23)19(24)8-14)20-21(25)26-12-27-22(20)30/h2-3,8,11-12,15-16H,4-7,9-10,24H2,1H3,(H2,25,26,27)/t15-,16+
Standard InChI Key: YFVCYTODGMGPAD-IYBDPMFKSA-N
Associated Targets(Human)
Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET 150 Activities
Tyrosine-protein kinase receptor RET 6732 Activities
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Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET 83 Activities
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HERG 29587 Activities
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Associated Targets(non-human)
BaF3 4657 Activities
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Proto-oncogene tyrosine-protein kinase receptor Ret 12 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: 439.95
Molecular Weight (Monoisotopic): 439.1887
AlogP: 2.78
#Rotatable Bonds: 3
Polar Surface Area: 106.30
Molecular Species: NEUTRAL
HBA: 7
HBD: 2
#RO5 Violations: 0
HBA (Lipinski): 8
HBD (Lipinski): 4
#RO5 Violations (Lipinski): 0
CX Acidic pKa:
CX Basic pKa: 7.78
CX LogP: 1.09
CX LogD: 0.54
Aromatic Rings: 3
Heavy Atoms: 31
QED Weighted: 0.61
Np Likeness Score: -0.76
References
1.Mathison CJN, Yang Y, Nelson J, Huang Z, Jiang J, Chianelli D, Rucker PV, Roland J, Xie YF, Epple R, Bursulaya B, Lee C, Gao MY, Shaffer J, Briones S, Sarkisova Y, Galkin A, Li L, Li N, Li C, Hua S, Kasibhatla S, Kinyamu-Akunda J, Kikkawa R, Molteni V, Tellew JE.. (2021) Antitarget Selectivity and Tolerability of Novel Pyrrolo[2,3-d]pyrimidine RET Inhibitors., 12 (12.0):[PMID:34917254][10.1021/acsmedchemlett.1c00450]
