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CAS 110590-60-8 CYS-ASP-PRO-GLY-TYR-ILE-GLY-SER-ARG molecular structure lightbox
CAS RN: 110590-60-8

CYS-ASP-PRO-GLY-TYR-ILE-GLY-SER-ARG

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260408 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110590-60-8
  • Purity/Analytical Methods: >99.0%
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110590-60-8 / (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

C40H62N12O14S | Laminin |A-1 Chain (925-933) (human, mouse) | H-DL-Cys-DL-Asp-DL-Pro-Gly-DL-Tyr-DL-xiIle-Gly-DL-Ser-DL-Arg-OH

Standard CAS: 110590-60-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110590-60-8
Multi CAS
Yes
Molecular Formula
C40H62N12O14S
Molecular Weight
967.100000
Exact Mass
966.422916
SMILES
CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)N
InChI
InChI=1S/C40H62N12O14S/c1-3-20(2)32(37(63)46-17-30(56)48-27(18-53)35(61)49-24(39(65)66)6-4-12-44-40(42)43)51-34(60)25(14-21-8-10-22(54)11-9-21)47-29(55)16-45-36(62)28-7-5-13-52(28)38(64)26(15-31(57)58)50-33(59)23(41)19-67/h8-11,20,23-28,32,53-54,67H,3-7,12-19,41H2,1-2H3,(H,45,62)(H,46,63)(H,47,55)(H,48,56)(H,49,61)(H,50,59)(H,51,60)(H,57,58)(H,65,66)(H4,42,43,44)/t20-,23-,24-,25-,26-,27-,28-,32-/m0/s1
InChIKey
NGBBIWFVAWMQKZ-JDIVNGTKSA-N
Synonyms
C40H62N12O14S Laminin |A-1 Chain (925-933) (human, mouse) H-DL-Cys-DL-Asp-DL-Pro-Gly-DL-Tyr-DL-xiIle-Gly-DL-Ser-DL-Arg-OH 2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-sulfanyl-propanoyl)amino]-3-carboxy-propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]acetyl]amino]-3-hydroxy-propanoyl]amino]-5-guanidino-pentanoic acid 2-[[2-[[2-[[2-[[2-[[2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Computed Properties

Structural Parameters

Heavy atom count
67
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
28
H-bond acceptors
15
H-bond donors
15
Molar refractivity
240.39
TPSA
429.49

LogP / Solubility

WLOGP
-5.51
MLOGP
-4.76
XLogP3
-6.2
Consensus LogP
-5.49
Log S (ESOL)
-0.58
Class (ESOL)
Very soluble
Log S (Ali)
-3.51
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.73
Class (SILICOS-IT)
Slightly 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)
-12.53

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
8

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