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CAS 110880-55-2 (SAR9,MET(O2)11)-SUBSTANCE P molecular structure lightbox
CAS RN: 110880-55-2

(SAR9,MET(O2)11)-SUBSTANCE P

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Batchno.20251122 5mg / 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS110880-55-2
  • Purity/Analytical Methods: >99.0%
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110880-55-2 / (2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfonyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide

Bhsar-SP | (Sar(9))SP sulfone | Substance P, sar(9) sulfone

Standard CAS: 110880-55-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
110880-55-2
Multi CAS
Yes
Molecular Formula
C64H100N18O15S
Molecular Weight
1393.700000
Exact Mass
1392.733626
SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCS(=O)(=O)C)C(=O)N)NC(=O)CN(C)C(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C64H100N18O15S/c1-38(2)34-46(57(89)74-42(54(69)86)28-33-98(4,96)97)73-53(85)37-80(3)62(94)48(36-40-18-9-6-10-19-40)79-58(90)47(35-39-16-7-5-8-17-39)78-56(88)43(24-26-51(67)83)75-55(87)44(25-27-52(68)84)76-59(91)50-23-15-32-82(50)63(95)45(21-11-12-29-65)77-60(92)49-22-14-31-81(49)61(93)41(66)20-13-30-72-64(70)71/h5-10,16-19,38,41-50H,11-15,20-37,65-66H2,1-4H3,(H2,67,83)(H2,68,84)(H2,69,86)(H,73,85)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,88)(H,79,90)(H4,70,71,72)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
OUPXSLGGCPUZJJ-SARDKLJWSA-N
Synonyms
Bhsar-SP (Sar(9))SP sulfone Substance P, sar(9) sulfone Sarcosyl(9)-substance P sulfone 9-Sar-11-met(O2)-substance P

Computed Properties

Structural Parameters

Heavy atom count
98
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
42
H-bond acceptors
18
H-bond donors
14
Molar refractivity
361.54
TPSA
544.48

LogP / Solubility

WLOGP
-4.69
MLOGP
-3.98
XLogP3
-3.4
Consensus LogP
-4.02
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.6
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.87
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)
-14.55

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
9.5

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