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CAS 436083-30-6 JKC-363 molecular structure lightbox
CAS RN: 436083-30-6

JKC-363

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Batchno.20250303 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS436083-30-6
  • Purity/Analytical Methods: >99.0%
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436083-30-6 / (3S)-4-amino-3-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(4R,10S,13S,16R,19S,22S)-13-(3-carbamimidamidopropyl)-22-(2-carboxyethyl)-19-(1H-imidazol-4-ylmethyl)-10-(1H-indol-3-ylmethyl)-16-(naphthalen-2-ylmethyl)-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-oxobutanoic acid

Standard CAS: 436083-30-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
436083-30-6
Multi CAS
Yes
Molecular Formula
C69H91N19O16S2
Molecular Weight
1506.700000
Exact Mass
1505.633260
InChI
InChI=1S/C69H91N19O16S2/c70-23-6-5-14-45(61(97)83-48(59(71)95)32-58(93)94)82-66(102)53-16-8-25-87(53)68(104)54-17-9-26-88(54)67(103)52-36-106-105-27-22-55(89)79-47(20-21-57(91)92)63(99)86-51(31-42-34-74-37-78-42)65(101)84-49(29-38-18-19-39-10-1-2-11-40(39)28-38)64(100)81-46(15-7-24-75-69(72)73)62(98)85-50(60(96)77-35-56(90)80-52)30-41-33-76-44-13-4-3-12-43(41)44/h1-4,10-13,18-19,28,33-34,37,45-54,76H,5-9,14-17,20-27,29-32,35-36,70H2,(H2,71,95)(H,74,78)(H,77,96)(H,79,89)(H,80,90)(H,81,100)(H,82,102)(H,83,97)(H,84,101)(H,85,98)(H,86,99)(H,91,92)(H,93,94)(H4,72,73,75)/t45-,46-,47-,48-,49+,50-,51-,52-,53-,54-/m0/s1
InChIKey
DBHQKXPXPFYXHK-DUOXTXSESA-N

Computed Properties

Structural Parameters

Heavy atom count
106
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
26
H-bond acceptors
19
H-bond donors
18
Molar refractivity
389.78
TPSA
552.6

LogP / Solubility

WLOGP
-1.95
MLOGP
-1.56
XLogP3
-3.8
Consensus LogP
-2.44
Log S (ESOL)
-6.41
Class (ESOL)
Insoluble
Log S (Ali)
-10.51
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.96
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)
-13.29

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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