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CAS 112748-19-3 scyliorhinin II molecular structure lightbox
CAS RN: 112748-19-3

scyliorhinin II

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Batchno.20250102 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS112748-19-3
  • Purity/Analytical Methods: >99.0%
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112748-19-3 / 2-[15-[[6-amino-2-[[2-[[4-amino-2-[[2-[[1-(2-amino-3-hydroxypropanoyl)pyrrolidine-2-carbonyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-20-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-23-(carboxymethyl)-2,5,8,14,22,25-hexaoxo-17,18-dithia-1,4,7,13,21,24-hexazatricyclo[24.3.0.09,13]nonacosan-6-yl]acetic acid

Standard CAS: 112748-19-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
112748-19-3
Multi CAS
Yes
Molecular Formula
C77H119N21O26S3
Molecular Weight
1851.100000
Exact Mass
1849.779727
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(C(C)C)NC(=O)C(CC1=CC=CC=C1)NC(=O)C2CSSCC(C(=O)N3CCCC3C(=O)NC(C(=O)NCC(=O)N4CCCC4C(=O)NC(C(=O)N2)CC(=O)O)CC(=O)O)NC(=O)C(CCCCN)NC(=O)C(CO)NC(=O)C(CC(=O)N)NC(=O)C(CO)NC(=O)C5CCCN5C(=O)C(CO)N
InChI
InChI=1S/C77H119N21O26S3/c1-38(2)26-44(65(112)85-42(62(81)109)20-25-125-5)84-57(103)31-82-75(122)61(39(3)4)95-68(115)45(27-40-14-7-6-8-15-40)87-71(118)51-36-126-127-37-52(77(124)98-24-13-19-55(98)73(120)89-47(29-59(105)106)63(110)83-32-58(104)96-22-11-17-53(96)72(119)90-48(30-60(107)108)67(114)93-51)94-64(111)43(16-9-10-21-78)86-69(116)49(34-100)91-66(113)46(28-56(80)102)88-70(117)50(35-101)92-74(121)54-18-12-23-97(54)76(123)41(79)33-99/h6-8,14-15,38-39,41-55,61,99-101H,9-13,16-37,78-79H2,1-5H3,(H2,80,102)(H2,81,109)(H,82,122)(H,83,110)(H,84,103)(H,85,112)(H,86,116)(H,87,118)(H,88,117)(H,89,120)(H,90,119)(H,91,113)(H,92,121)(H,93,114)(H,94,111)(H,95,115)(H,105,106)(H,107,108)
InChIKey
BIVHHUZLTJIRQO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
127
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
43
H-bond acceptors
29
H-bond donors
23
Molar refractivity
455.4
TPSA
741.84

LogP / Solubility

WLOGP
-10.15
MLOGP
-8.74
XLogP3
-12.5
Consensus LogP
-10.46
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-21.22

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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