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CAS 115722-23-1 Cardiotoxin Analog (CTX) IV 6-12 molecular structure lightbox
CAS RN: 115722-23-1

Cardiotoxin Analog (CTX) IV 6-12

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  • Product code: starshine_CAS115722-23-1
  • Purity/Analytical Methods: >99.0%
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115722-23-1 / (2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide

Naja mossambica mossambica alpha-neurotoxin I | L-Leucyl-L-isoleucyl-L-prolyl-L-prolyl-L-phenylalanyl-L-tryptophyl-L-lysinamide | DTXSID30151175

Standard CAS: 115722-23-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115722-23-1
Multi CAS
Yes
Molecular Formula
C48H70N10O7
Molecular Weight
899.100000
Exact Mass
898.542895
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C48H70N10O7/c1-5-30(4)41(56-43(60)34(50)25-29(2)3)48(65)58-24-14-21-40(58)47(64)57-23-13-20-39(57)46(63)55-37(26-31-15-7-6-8-16-31)44(61)54-38(27-32-28-52-35-18-10-9-17-33(32)35)45(62)53-36(42(51)59)19-11-12-22-49/h6-10,15-18,28-30,34,36-41,52H,5,11-14,19-27,49-50H2,1-4H3,(H2,51,59)(H,53,62)(H,54,61)(H,55,63)(H,56,60)/t30-,34-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
IVORLIHJCUSAQL-USNVFINLSA-N
Synonyms
Naja mossambica mossambica alpha-neurotoxin I L-Leucyl-L-isoleucyl-L-prolyl-L-prolyl-L-phenylalanyl-L-tryptophyl-L-lysinamide DTXSID30151175 L-Lysinamide, L-leucyl-L-isoleucyl-L-prolyl-L-prolyl-L-phenylalanyl-L-tryptophyl- RefChem:365197

Computed Properties

Structural Parameters

Heavy atom count
65
Aromatic heavy atom count
15
Fraction Csp3
0.56
Rotatable bonds
23
H-bond acceptors
9
H-bond donors
8
Molar refractivity
248.33
TPSA
267.94

LogP / Solubility

WLOGP
1.91
MLOGP
1.76
XLogP3
3.4
Consensus LogP
2.36
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.31
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.85

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
9

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