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CAS 25679-24-7 H-ASP-TYR-MET-GLY-TRP-MET-ASP-PHE-NH2 molecular structure lightbox
CAS RN: 25679-24-7

H-ASP-TYR-MET-GLY-TRP-MET-ASP-PHE-NH2

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Batchno.20260215 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS25679-24-7
  • Purity/Analytical Methods: >99.0%
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25679-24-7 / (3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 25679-24-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
25679-24-7
Multi CAS
No
Molecular Formula
C49H62N10O13S2
Molecular Weight
1063.200000
Exact Mass
1062.393924
SMILES
CSCC[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C49H62N10O13S2/c1-73-18-16-34(46(69)56-36(20-28-12-14-30(60)15-13-28)44(67)43(66)32(50)23-41(62)63)54-40(61)26-53-45(68)37(22-29-25-52-33-11-7-6-10-31(29)33)57-47(70)35(17-19-74-2)55-48(71)38(24-42(64)65)58-49(72)39(59-51)21-27-8-4-3-5-9-27/h3-15,25,32,34-39,52,59-60H,16-24,26,50-51H2,1-2H3,(H,53,68)(H,54,61)(H,55,71)(H,56,69)(H,57,70)(H,58,72)(H,62,63)(H,64,65)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
ZBTPHEHKAHBSMT-YRVFCXMDSA-N

Computed Properties

Structural Parameters

Heavy atom count
74
Aromatic heavy atom count
21
Fraction Csp3
0.39
Rotatable bonds
31
H-bond acceptors
14
H-bond donors
13
Molar refractivity
276.23
TPSA
383.43

LogP / Solubility

WLOGP
-0.81
MLOGP
-0.61
XLogP3
-2
Consensus LogP
-1.14
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.62
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
8

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