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CAS 220201-34-3 Talaporfin sodium molecular structure lightbox
CAS RN: 220201-34-3

Talaporfin sodium

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260108 1ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS220201-34-3
  • Purity/Analytical Methods: >99.0%
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220201-34-3 / tetrasodium;(2S)-2-[[2-[(2S,3S)-7-carboxylato-3-(2-carboxylatoethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioate

Standard CAS: 220201-34-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220201-34-3
Multi CAS
No
Molecular Formula
C38H37N5Na4O9
Molecular Weight
799.700000
Exact Mass
799.218205
SMILES
CCC1=C(C2=CC3=C(C(=C(N3)C=C4[C@H]([C@@H](C(=N4)C(=C5C(=C(C(=N5)C=C1N2)C)C(=O)[O-])CC(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CCC(=O)[O-])C)C)C=C)C.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C38H41N5O9.4Na/c1-7-20-16(3)24-12-26-18(5)22(9-10-32(45)46)35(42-26)23(11-31(44)41-30(37(49)50)15-33(47)48)36-34(38(51)52)19(6)27(43-36)14-29-21(8-2)17(4)25(40-29)13-28(20)39-24;;;;/h7,12-14,18,22,30,39-40H,1,8-11,15H2,2-6H3,(H,41,44)(H,45,46)(H,47,48)(H,49,50)(H,51,52);;;;/q;4*+1/p-4/t18-,22-,30-;;;;/m0..../s1
InChIKey
JLWROAPZCOJYGT-OBJGRMLXSA-J

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
20
Fraction Csp3
0.34
Rotatable bonds
12
H-bond acceptors
11
H-bond donors
3
Molar refractivity
183.1
TPSA
246.98

LogP / Solubility

WLOGP
-11.83
MLOGP
-10.34
XLogP3
-11.83
Consensus LogP
-11.33
Log S (ESOL)
3.18
Class (ESOL)
Highly soluble
Log S (Ali)
2.42
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.52
Class (SILICOS-IT)
Highly 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)
-16

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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