CAS RN: 1101810-02-9
AZD3147
Product Availability
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1101810-02-9
- Purity/Analytical Methods: >99.0%
1101810-02-9 / 1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
AZD 3147 | AZD3147 | AZD-3147
Basic Information
CAS
1101810-02-9
Multi CAS
Yes
Molecular Formula
C24H31N5O4S2
Molecular Weight
517.700000
Exact Mass
517.181747
SMILES
C[C@H]1COCCN1C2=NC(=NC(=C2)C3(CC3)S(=O)(=O)C4CC4)C5=CC=C(C=C5)NC(=S)NCCO
InChI
InChI=1S/C24H31N5O4S2/c1-16-15-33-13-11-29(16)21-14-20(24(8-9-24)35(31,32)19-6-7-19)27-22(28-21)17-2-4-18(5-3-17)26-23(34)25-10-12-30/h2-5,14,16,19,30H,6-13,15H2,1H3,(H2,25,26,34)/t16-/m0/s1
InChIKey
JWGVUDPAMQEIJU-INIZCTEOSA-N
Synonyms
AZD 3147
AZD3147
AZD-3147
N-[4-[4-[1-(cyclopropylsulfonyl)cyclopropyl]-6-[(3S)-3-methyl-4-morpholinyl]-2-pyrimidinyl]phenyl]-N'-(2-hydroxyethyl)-thiourea
1-[4-[4-(1-cyclopropylsulfonylcyclopropyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-3-(2-hydroxyethyl)thiourea
Computed Properties
Structural Parameters
Heavy atom count
35
Aromatic heavy atom count
12
Fraction Csp3
0.54
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
139.26
TPSA
116.68
LogP / Solubility
WLOGP
2.21
MLOGP
1.99
XLogP3
1.4
Consensus LogP
1.87
Log S (ESOL)
-4.17
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.4
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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