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CAS 121494-09-5 TCV-309 (chloride) molecular structure lightbox
CAS RN: 121494-09-5

TCV-309 (chloride)

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251113 1mg / 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS121494-09-5
  • Purity/Analytical Methods: >99.0%
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121494-09-5 / 2-[3-(N-(5-bromo-1-propylpyridin-1-ium-3-carbonyl)anilino)propanoylamino]ethyl 3,4-dihydro-1H-isoquinoline-2-carboxylate chloride

Standard CAS: 121494-09-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121494-09-5
Multi CAS
No
Molecular Formula
C30H34BrClN4O4
Molecular Weight
630.000000
Exact Mass
628.145200
SMILES
CCC[N+]1=CC(=CC(=C1)Br)C(=O)N(CCC(=O)NCCOC(=O)N2CCC3=CC=CC=C3C2)C4=CC=CC=C4.[Cl-]
InChI
InChI=1S/C30H33BrN4O4.ClH/c1-2-15-33-20-25(19-26(31)22-33)29(37)35(27-10-4-3-5-11-27)17-13-28(36)32-14-18-39-30(38)34-16-12-23-8-6-7-9-24(23)21-34;/h3-11,19-20,22H,2,12-18,21H2,1H3;1H
InChIKey
HBWMSZWQSYEBPL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.33
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
152.28
TPSA
82.83

LogP / Solubility

WLOGP
1.5
MLOGP
1.37
XLogP3
1.5
Consensus LogP
1.46
Log S (ESOL)
-4.36
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.81
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

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