CAS RN: 651328-78-8
AMINOPEPTIDASE N LIGAND (CD13)
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS651328-78-8
- Purity/Analytical Methods: >99.0%
651328-78-8 / 2-[[(2R)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-sulfanylpropanoyl]amino]acetic acid
Basic Information
CAS
651328-78-8
Multi CAS
Yes
Molecular Formula
C20H36N10O8S2
Molecular Weight
608.700000
Exact Mass
608.215900
InChI
InChI=1S/C20H36N10O8S2/c21-9(7-39)16(35)29-11(4-13(22)31)17(36)26-5-14(32)28-10(2-1-3-25-20(23)24)19(38)30-12(8-40)18(37)27-6-15(33)34/h9-12,39-40H,1-8,21H2,(H2,22,31)(H,26,36)(H,27,37)(H,28,32)(H,29,35)(H,30,38)(H,33,34)(H4,23,24,25)/t9-,10-,11-,12-/m0/s1
InChIKey
UAXAYRSMIDOXCU-BJDJZHNGSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Fraction Csp3
0.6
Rotatable bonds
19
H-bond acceptors
11
H-bond donors
12
Molar refractivity
148.85
TPSA
316.31
LogP / Solubility
WLOGP
-6.13
MLOGP
-5.34
XLogP3
-7.9
Consensus LogP
-6.46
Log S (ESOL)
1.5
Class (ESOL)
Highly soluble
Log S (Ali)
-0.13
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.81
Class (SILICOS-IT)
Very soluble
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)
-10.78
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
6
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