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CAS 1294000-61-5 Setmelanotide molecular structure lightbox
CAS RN: 1294000-61-5

Setmelanotide

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250912 5mg / 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1294000-61-5
  • Purity/Analytical Methods: >99.0%
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1294000-61-5 / (4R)-4-(2-chloro-2,2-difluoroethyl)-1-[[2-(methoxymethyl)-6-(trifluoromethyl)imidazo[2,1-b][1,3,4]thiadiazol-5-yl]methyl]pyrrolidin-2-one

Standard CAS: 1294000-61-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1294000-61-5
Multi CAS
No
Molecular Formula
C14H14ClF5N4O2S
Molecular Weight
432.800000
Exact Mass
432.044615
SMILES
COCC1=NN2C(=C(N=C2S1)C(F)(F)F)CN3C[C@H](CC3=O)CC(F)(F)Cl
InChI
InChI=1S/C14H14ClF5N4O2S/c1-26-6-9-22-24-8(11(14(18,19)20)21-12(24)27-9)5-23-4-7(2-10(23)25)3-13(15,16)17/h7H,2-6H2,1H3/t7-/m1/s1
InChIKey
DCXFIOLWWRXEQH-SSDOTTSWSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
8
Fraction Csp3
0.64
Rotatable bonds
6
H-bond acceptors
6
Molar refractivity
85.52
TPSA
59.73

LogP / Solubility

WLOGP
3.53
MLOGP
3.13
XLogP3
2.5
Consensus LogP
3.05
Log S (ESOL)
-4.57
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.65
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.12
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.86

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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