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CAS 1166227-08-2 A66 molecular structure lightbox
CAS RN: 1166227-08-2

A66

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  • Product code: starshine_CAS1166227-08-2
  • Purity/Analytical Methods: >99.0%
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1166227-08-2 / (2S)-1-N-[5-(2-tert-butyl-1,3-thiazol-4-yl)-4-methyl-1,3-thiazol-2-yl]pyrrolidine-1,2-dicarboxamide

A66 | (S)-N1-(2-(tert-butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide | MFCD22378485

Standard CAS: 1166227-08-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1166227-08-2
Multi CAS
Yes
Molecular Formula
C17H23N5O2S2
Molecular Weight
393.500000
Exact Mass
393.129317
SMILES
CC1=C(SC(=N1)NC(=O)N2CCC[C@H]2C(=O)N)C3=CSC(=N3)C(C)(C)C
InChI
InChI=1S/C17H23N5O2S2/c1-9-12(10-8-25-14(20-10)17(2,3)4)26-15(19-9)21-16(24)22-7-5-6-11(22)13(18)23/h8,11H,5-7H2,1-4H3,(H2,18,23)(H,19,21,24)/t11-/m0/s1
InChIKey
HBPXWEPKNBHKAX-NSHDSACASA-N
Synonyms
A66 (S)-N1-(2-(tert-butyl)-4'-methyl-[4,5'-bithiazol]-2'-yl)pyrrolidine-1,2-dicarboxamide MFCD22378485 1,2-Pyrrolidinedicarboxamide, N1-[2-(1,1-dimethylethyl)-4'-methyl[4,5'-bithiazol]-2'-yl]-, (2S)- CHEMBL3218581

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
10
Fraction Csp3
0.53
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
104.6
TPSA
101.21

LogP / Solubility

WLOGP
3.35
MLOGP
2.97
XLogP3
2.8
Consensus LogP
3.04
Log S (ESOL)
-4.48
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.36
Class (SILICOS-IT)
Slightly soluble

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)
-2.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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