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CAS 1202758-21-1 CNX-500 molecular structure lightbox
CAS RN: 1202758-21-1

CNX-500

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  • Product code: starshine_CAS1202758-21-1
  • Purity/Analytical Methods: >99.0%
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1202758-21-1 / N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide

CNX-500 | N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide | N1-[19-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-15-oxo-4,7,10-trioxa-14-azanonadec-1-yl]-N5-[3-[3-[[5-methyl-4-[[3-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-2-pyrimidinyl]amino]phenoxy]propyl]pentanediamide

Standard CAS: 1202758-21-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1202758-21-1
Multi CAS
Yes
Molecular Formula
C48H68N10O9S
Molecular Weight
961.200000
Exact Mass
960.489145
SMILES
CC1=CN=C(N=C1NC2=CC(=CC=C2)NC(=O)C=C)NC3=CC(=CC=C3)OCCCNC(=O)CCCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@H]4[C@@H]5[C@H](CS4)NC(=O)N5
InChI
InChI=1S/C48H68N10O9S/c1-3-41(59)53-35-12-6-13-36(30-35)54-46-34(2)32-52-47(58-46)55-37-14-7-15-38(31-37)67-25-11-22-51-44(62)19-8-18-43(61)50-21-10-24-65-27-29-66-28-26-64-23-9-20-49-42(60)17-5-4-16-40-45-39(33-68-40)56-48(63)57-45/h3,6-7,12-15,30-32,39-40,45H,1,4-5,8-11,16-29,33H2,2H3,(H,49,60)(H,50,61)(H,51,62)(H,53,59)(H2,56,57,63)(H2,52,54,55,58)/t39-,40-,45-/m0/s1
InChIKey
SBOPEFHTOFMNSD-IAWMPOBQSA-N
Synonyms
CNX-500 N-[3-[2-[2-[3-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]propoxy]ethoxy]ethoxy]propyl]-N'-[3-[3-[[5-methyl-4-[3-(prop-2-enoylamino)anilino]pyrimidin-2-yl]amino]phenoxy]propyl]pentanediamide N1-[19-[(3aS,4S,6aR)-Hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-15-oxo-4,7,10-trioxa-14-azanonadec-1-yl]-N5-[3-[3-[[5-methyl-4-[[3-[(1-oxo-2-propen-1-yl)amino]phenyl]amino]-2-pyrimidinyl]amino]phenoxy]propyl]pentanediamide orb1710011 CHEMBL5985220

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
18
Fraction Csp3
0.52
Rotatable bonds
34
H-bond acceptors
14
H-bond donors
8
Molar refractivity
263.69
TPSA
244.29

LogP / Solubility

WLOGP
5.24
MLOGP
4.7
XLogP3
3.4
Consensus LogP
4.45
Log S (ESOL)
-7.05
Class (ESOL)
Insoluble
Log S (Ali)
-11.23
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.86

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

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