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CAS 374675-21-5 KISSPEPTIN-10 molecular structure lightbox
CAS RN: 374675-21-5

KISSPEPTIN-10

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  • Product code: starshine_CAS374675-21-5
  • Purity/Analytical Methods: >99.0%
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374675-21-5 / (2S)-N-[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]butanediamide

Standard CAS: 374675-21-5 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
374675-21-5
Multi CAS
Yes
Molecular Formula
C63H83N17O14
Molecular Weight
1302.400000
Exact Mass
1301.630540
InChI
InChI=1S/C63H83N17O14/c1-34(2)24-45(58(90)74-43(18-11-23-70-63(68)69)57(89)75-44(54(67)86)26-35-12-5-3-6-13-35)73-53(85)32-72-56(88)46(27-36-14-7-4-8-15-36)77-62(94)50(33-81)80-61(93)49(30-52(66)84)79-59(91)47(28-38-31-71-42-17-10-9-16-40(38)42)78-60(92)48(29-51(65)83)76-55(87)41(64)25-37-19-21-39(82)22-20-37/h3-10,12-17,19-22,31,34,41,43-50,71,81-82H,11,18,23-30,32-33,64H2,1-2H3,(H2,65,83)(H2,66,84)(H2,67,86)(H,72,88)(H,73,85)(H,74,90)(H,75,89)(H,76,87)(H,77,94)(H,78,92)(H,79,91)(H,80,93)(H4,68,69,70)/t41-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
InChIKey
RITKWYDZSSQNJI-INXYWQKQSA-N

Computed Properties

Structural Parameters

Heavy atom count
94
Aromatic heavy atom count
27
Fraction Csp3
0.38
Rotatable bonds
38
H-bond acceptors
16
H-bond donors
18
Molar refractivity
343.81
TPSA
537.84

LogP / Solubility

WLOGP
-4.21
MLOGP
-3.57
XLogP3
-1.9
Consensus LogP
-3.23
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.2
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)
-13.65

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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