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CAS 103300-74-9 Taltirelin molecular structure lightbox
CAS RN: 103300-74-9

Taltirelin

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250301 10mg In stock Shanghai, Shandong, Hebei Inquiry
Batchno.20260612 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS103300-74-9
  • Purity/Analytical Methods: >99.0%
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103300-74-9 / (4S)-N-[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-1-methyl-2,6-dioxo-1,3-diazinane-4-carboxamide

SCHEMBL13993039 | DB-050160 | L001249

Standard CAS: 103300-74-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103300-74-9
Multi CAS
Yes
Molecular Formula
C17H23N7O5
Molecular Weight
405.400000
Exact Mass
405.176067
SMILES
CN1C(=O)C[C@H](NC1=O)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N
InChI
InChI=1S/C17H23N7O5/c1-23-13(25)6-10(22-17(23)29)15(27)21-11(5-9-7-19-8-20-9)16(28)24-4-2-3-12(24)14(18)26/h7-8,10-12H,2-6H2,1H3,(H2,18,26)(H,19,20)(H,21,27)(H,22,29)/t10-,11-,12-/m0/s1
InChIKey
LQZAIAZUDWIVPM-SRVKXCTJSA-N
Synonyms
SCHEMBL13993039 DB-050160 L001249

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
5
Fraction Csp3
0.53
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
4
Molar refractivity
97.86
TPSA
170.59

LogP / Solubility

WLOGP
-2.15
MLOGP
-1.86
XLogP3
-3
Consensus LogP
-2.34
Log S (ESOL)
-0.73
Class (ESOL)
Very soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.72

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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