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CAS 103213-49-6 GLU-GLY-VAL-ASN-ASP-ASN-GLU-GLU-GLY-PHE-PHE-SER-ALA-ARG molecular structure lightbox
CAS RN: 103213-49-6

GLU-GLY-VAL-ASN-ASP-ASN-GLU-GLU-GLY-PHE-PHE-SER-ALA-ARG

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251219 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS103213-49-6
  • Purity/Analytical Methods: >99.0%
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103213-49-6 / (4S)-4-amino-5-[[2-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid

[Glu1]-Fibrinopeptide B | (Glu1)-fibrinopeptide b | SCHEMBL29622911

Standard CAS: 103213-49-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103213-49-6
Multi CAS
Yes
Molecular Formula
C66H95N19O26
Molecular Weight
1570.600000
Exact Mass
1569.669564
SMILES
C[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)N
InChI
InChI=1S/C66H95N19O26/c1-31(2)53(85-48(90)29-73-55(100)35(67)16-19-49(91)92)64(109)83-42(26-46(69)88)61(106)82-43(27-52(97)98)62(107)81-41(25-45(68)87)60(105)78-37(18-21-51(95)96)57(102)77-36(17-20-50(93)94)56(101)74-28-47(89)76-39(23-33-11-6-4-7-12-33)58(103)80-40(24-34-13-8-5-9-14-34)59(104)84-44(30-86)63(108)75-32(3)54(99)79-38(65(110)111)15-10-22-72-66(70)71/h4-9,11-14,31-32,35-44,53,86H,10,15-30,67H2,1-3H3,(H2,68,87)(H2,69,88)(H,73,100)(H,74,101)(H,75,108)(H,76,89)(H,77,102)(H,78,105)(H,79,99)(H,80,103)(H,81,107)(H,82,106)(H,83,109)(H,84,104)(H,85,90)(H,91,92)(H,93,94)(H,95,96)(H,97,98)(H,110,111)(H4,70,71,72)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,53-/m0/s1
InChIKey
KPBJTGOVJLITON-OECXYHNASA-N
Synonyms
[Glu1]-Fibrinopeptide B (Glu1)-fibrinopeptide b SCHEMBL29622911 DS-000169

Computed Properties

Structural Parameters

Heavy atom count
111
Aromatic heavy atom count
12
Fraction Csp3
0.5
Rotatable bonds
52
H-bond acceptors
23
H-bond donors
25
Molar refractivity
380.39
TPSA
759.13

LogP / Solubility

WLOGP
-9.8
MLOGP
-8.46
XLogP3
-10.3
Consensus LogP
-9.52
Log S (ESOL)
-0.05
Class (ESOL)
Very soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.98
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)
-19.26

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
10

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