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CAS 115150-59-9 (ARG6,D-TRP7,9,N-ME-PHE8)-SUBSTANCE P (6-11) molecular structure lightbox
CAS RN: 115150-59-9

(ARG6,D-TRP7,9,N-ME-PHE8)-SUBSTANCE P (6-11)

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  • Product code: starshine_CAS115150-59-9
  • Purity/Analytical Methods: >99.0%
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115150-59-9 / (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide

Antagonist G | RefChem:915938 | L-Methioninamide, L-arginyl-D-tryptophyl-N-methyl-L-phenylalanyl-D-tryptophyl-L-leucyl-

Standard CAS: 115150-59-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
115150-59-9
Multi CAS
Yes
Molecular Formula
C49H66N12O6S
Molecular Weight
951.200000
Exact Mass
950.494899
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)[C@@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CC3=CC=CC=C3)N(C)C(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C49H66N12O6S/c1-29(2)23-39(45(64)57-38(43(51)62)20-22-68-4)58-46(65)40(25-31-27-55-36-18-10-8-15-33(31)36)59-47(66)42(24-30-13-6-5-7-14-30)61(3)48(67)41(26-32-28-56-37-19-11-9-16-34(32)37)60-44(63)35(50)17-12-21-54-49(52)53/h5-11,13-16,18-19,27-29,35,38-42,55-56H,12,17,20-26,50H2,1-4H3,(H2,51,62)(H,57,64)(H,58,65)(H,59,66)(H,60,63)(H4,52,53,54)/t35-,38-,39-,40+,41+,42-/m0/s1
InChIKey
CUCSSYAUKKIDJV-FAXBSAIASA-N
Synonyms
Antagonist G RefChem:915938 L-Methioninamide, L-arginyl-D-tryptophyl-N-methyl-L-phenylalanyl-D-tryptophyl-L-leucyl- (2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]-methylamino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]-4-methylpentanamide antagonist-g

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
24
Fraction Csp3
0.41
Rotatable bonds
26
H-bond acceptors
9
H-bond donors
10
Molar refractivity
267.97
TPSA
301.8

LogP / Solubility

WLOGP
2.11
MLOGP
1.95
XLogP3
3.3
Consensus LogP
2.45
Log S (ESOL)
-5.61
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.03

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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