CAS RN: 2250019-94-2
AR-C 141990 hydrochloride
Product Availability
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2 package records0 with current stock2 grade groups
- Product code: starshine_CAS2250019-94-2
- Purity/Analytical Methods: >99.0%
2250019-94-2 / 5-[(3R)-3-hydroxypyrrolidine-1-carbonyl]-3-methyl-1-(2-methylpropyl)-6-(quinolin-4-ylmethyl)thieno[2,3-d]pyrimidine-2,4-dione;hydrochloride
Basic Information
CAS
2250019-94-2
Multi CAS
No
Molecular Formula
C26H29ClN4O4S
Molecular Weight
529.100000
Exact Mass
528.159804
SMILES
CC(C)CN1C2=C(C(=C(S2)CC3=CC=NC4=CC=CC=C34)C(=O)N5CC[C@H](C5)O)C(=O)N(C1=O)C.Cl
InChI
InChI=1S/C26H28N4O4S.ClH/c1-15(2)13-30-25-22(23(32)28(3)26(30)34)21(24(33)29-11-9-17(31)14-29)20(35-25)12-16-8-10-27-19-7-5-4-6-18(16)19;/h4-8,10,15,17,31H,9,11-14H2,1-3H3;1H/t17-;/m1./s1
InChIKey
NFFGLQDNUHBVEY-UNTBIKODSA-N
Computed Properties
Structural Parameters
Heavy atom count
36
Aromatic heavy atom count
19
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
8
H-bond donors
1
Molar refractivity
144.49
TPSA
97.43
LogP / Solubility
WLOGP
3.19
MLOGP
2.84
XLogP3
3.19
Consensus LogP
3.07
Log S (ESOL)
-5.19
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.34
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.69
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5
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