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CAS 1070790-89-4 CYC-065 molecular structure lightbox
CAS RN: 1070790-89-4

CYC-065

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  • Product code: starshine_CAS1070790-89-4
  • Purity/Analytical Methods: >99.0%
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1070790-89-4 / (2R,3S)-3-[[6-[(4,6-dimethyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

fadraciclib | CYC065 | CYC-065

Standard CAS: 1070790-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1070790-89-4
Multi CAS
Yes
Molecular Formula
C21H31N7O
Molecular Weight
397.500000
Exact Mass
397.259009
SMILES
CC[C@@H]([C@@H](C)O)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CN=C(C=C3C)C
InChI
InChI=1S/C21H31N7O/c1-7-17(15(6)29)25-21-26-19(18-20(27-21)28(11-24-18)12(2)3)23-10-16-9-22-14(5)8-13(16)4/h8-9,11-12,15,17,29H,7,10H2,1-6H3,(H2,23,25,26,27)/t15-,17+/m1/s1
InChIKey
DLPIYBKBHMZCJI-WBVHZDCISA-N
Synonyms
fadraciclib CYC065 CYC-065 YET2XNU791 (2R,3S)-3-[[6-[(4,6-dimethylpyridin-3-yl)methylamino]-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
15
Fraction Csp3
0.52
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
116.13
TPSA
100.78

LogP / Solubility

WLOGP
3.6
MLOGP
3.19
XLogP3
3.3
Consensus LogP
3.36
Log S (ESOL)
-4.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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