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CAS 84746-43-0 SCPB molecular structure lightbox
CAS RN: 84746-43-0

SCPB

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Batchno.20250403 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS84746-43-0
  • Purity/Analytical Methods: >99.0%
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84746-43-0 / (2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]butanediamide

Standard CAS: 84746-43-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
84746-43-0
Multi CAS
Yes
Molecular Formula
C52H80N14O11S2
Molecular Weight
1141.400000
Exact Mass
1140.557242
InChI
InChI=1S/C52H80N14O11S2/c1-29(2)25-37(63-48(74)38(26-32-15-17-33(67)18-16-32)64-49(75)39(28-42(54)68)62-45(71)34(53)19-23-78-4)47(73)59-30(3)44(70)65-40(27-31-11-7-6-8-12-31)51(77)66-22-10-14-41(66)50(76)61-36(13-9-21-58-52(56)57)46(72)60-35(43(55)69)20-24-79-5/h6-8,11-12,15-18,29-30,34-41,67H,9-10,13-14,19-28,53H2,1-5H3,(H2,54,68)(H2,55,69)(H,59,73)(H,60,72)(H,61,76)(H,62,71)(H,63,74)(H,64,75)(H,65,70)(H4,56,57,58)/t30-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
InChIKey
IDATZUYVZKJKRE-SXMXEBDWSA-N

Computed Properties

Structural Parameters

Heavy atom count
79
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
34
H-bond acceptors
15
H-bond donors
13
Molar refractivity
302.23
TPSA
420.84

LogP / Solubility

WLOGP
-2.12
MLOGP
-1.76
XLogP3
-0.4
Consensus LogP
-1.43
Log S (ESOL)
-3.45
Class (ESOL)
Poorly soluble
Log S (Ali)
-7.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.4
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)
-11.19

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
8.5

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