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CAS 2507-24-6 PHYSALAEMIN molecular structure lightbox
CAS RN: 2507-24-6

PHYSALAEMIN

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Batchno.20250923 1mg / 5mg / 25mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS2507-24-6
  • Purity/Analytical Methods: >99.0%
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2507-24-6 / 4-[2-[[4-amino-1-[[6-amino-1-[[1-[[1-[[2-[[1-[(1-amino-4-methylsulfanyl-1-oxobutan-2-yl)amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxo-3-[2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoylamino]butanoic acid

Standard CAS: 2507-24-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2507-24-6
Multi CAS
No
Molecular Formula
C58H84N14O16S
Molecular Weight
1265.400000
Exact Mass
1264.591044
SMILES
CC(C)CC(C(=O)NC(CCSC)C(=O)N)NC(=O)CNC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCCCN)NC(=O)C(CC(=O)N)NC(=O)C3CCCN3C(=O)C(CC(=O)O)NC(=O)C(C)NC(=O)C4CCC(=O)N4
InChI
InChI=1S/C58H84N14O16S/c1-31(2)25-39(54(84)66-36(49(61)79)21-24-89-4)65-47(76)30-62-51(81)40(27-34-15-17-35(73)18-16-34)68-55(85)41(26-33-11-6-5-7-12-33)69-53(83)37(13-8-9-22-59)67-56(86)42(28-45(60)74)70-57(87)44-14-10-23-72(44)58(88)43(29-48(77)78)71-50(80)32(3)63-52(82)38-19-20-46(75)64-38/h5-7,11-12,15-18,31-32,36-44,73H,8-10,13-14,19-30,59H2,1-4H3,(H2,60,74)(H2,61,79)(H,62,81)(H,63,82)(H,64,75)(H,65,76)(H,66,84)(H,67,86)(H,68,85)(H,69,83)(H,70,87)(H,71,80)(H,77,78)
InChIKey
SHSUJLMLURFKID-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
89
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
37
H-bond acceptors
17
H-bond donors
15
Molar refractivity
322.6
TPSA
481.04

LogP / Solubility

WLOGP
-3.77
MLOGP
-3.19
XLogP3
-4.2
Consensus LogP
-3.72
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-7.21
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
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)
-13.12

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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