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CAS 1187852-48-7 L-Arginine, L-lysyl-L-α-glutamyl-L-phenylalanyl-L-leucyl-L-histidyl-L-prolyl-L-seryl-L-lysyl-L-valyl-L-α-aspartyl-L-leucyl-L-prolyl- molecular structure lightbox
CAS RN: 1187852-48-7

L-Arginine, L-lysyl-L-α-glutamyl-L-phenylalanyl-L-leucyl-L-histidyl-L-prolyl-L-seryl-L-lysyl-L-valyl-L-α-aspartyl-L-leucyl-L-prolyl-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250730 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1187852-48-7
  • Purity/Analytical Methods: >99.0%
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1187852-48-7 / (4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxy-4-(diaminomethylideneamino)butyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoic acid

SOR-C13 | C79B5A73C4 | L-Arginine, L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-leucyl-L-histidyl-L-prolyl-L-seryl-L-lysyl-L-valyl-L-alpha-aspartyl-L-leucyl-L-prolyl-

Standard CAS: 1187852-48-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1187852-48-7
Multi CAS
Yes
Molecular Formula
C72H116N20O19
Molecular Weight
1565.800000
Exact Mass
1564.872562
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C72H116N20O19/c1-39(2)31-48(84-63(102)49(33-42-17-8-7-9-18-42)85-60(99)46(24-25-56(94)95)81-59(98)44(75)19-10-12-26-73)62(101)88-52(34-43-36-78-38-80-43)70(109)92-30-16-23-55(92)67(106)89-53(37-93)65(104)82-45(20-11-13-27-74)61(100)90-58(41(5)6)68(107)86-50(35-57(96)97)64(103)87-51(32-40(3)4)69(108)91-29-15-22-54(91)66(105)83-47(71(110)111)21-14-28-79-72(76)77/h7-9,17-18,36,38-41,44-55,58,93H,10-16,19-35,37,73-75H2,1-6H3,(H,78,80)(H,81,98)(H,82,104)(H,83,105)(H,84,102)(H,85,99)(H,86,107)(H,87,103)(H,88,101)(H,89,106)(H,90,100)(H,94,95)(H,96,97)(H,110,111)(H4,76,77,79)/t44-,45-,46-,47-,48-,49-,50-,51-,52-,53-,54-,55-,58-/m0/s1
InChIKey
LGANPTNILMNMES-TVNHODDRSA-N
Synonyms
SOR-C13 C79B5A73C4 L-Arginine, L-lysyl-L-alpha-glutamyl-L-phenylalanyl-L-leucyl-L-histidyl-L-prolyl-L-seryl-L-lysyl-L-valyl-L-alpha-aspartyl-L-leucyl-L-prolyl- RefChem:184376 TRPV6 Calcium Channel Inhibitor SOR-C13

Computed Properties

Structural Parameters

Heavy atom count
111
Aromatic heavy atom count
11
Fraction Csp3
0.65
Rotatable bonds
50
H-bond acceptors
21
H-bond donors
20
Molar refractivity
402.5
TPSA
634.89

LogP / Solubility

WLOGP
-4.17
MLOGP
-3.51
XLogP3
-9.1
Consensus LogP
-5.59
Log S (ESOL)
-3.69
Class (ESOL)
Poorly soluble
Log S (Ali)
-9.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.38
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)
-15.23

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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