CAS RN: 70967-97-4
SUC-ALA-ALA-PRO-PHE-PNA
Product Availability
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2 package records2 with current stock1 grade group
- Product code: starshine_CAS70967-97-4
- Purity/Analytical Methods: >99.0%
70967-97-4 / 4-[[1-[[1-[2-[[1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Basic Information
CAS
70967-97-4
Multi CAS
Yes
Molecular Formula
C30H36N6O9
Molecular Weight
624.600000
Exact Mass
624.254377
InChI
InChI=1S/C30H36N6O9/c1-18(31-25(37)14-15-26(38)39)27(40)32-19(2)30(43)35-16-6-9-24(35)29(42)34-28(41)23(17-20-7-4-3-5-8-20)33-21-10-12-22(13-11-21)36(44)45/h3-5,7-8,10-13,18-19,23-24,33H,6,9,14-17H2,1-2H3,(H,31,37)(H,32,40)(H,38,39)(H,34,41,42)/t18-,19-,23-,24-/m0/s1
InChIKey
NZSFNPKTEBHXQS-WJNSRDFLSA-N
Computed Properties
Structural Parameters
Heavy atom count
45
Aromatic heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
14
H-bond acceptors
8
H-bond donors
5
Molar refractivity
160.62
TPSA
217.15
LogP / Solubility
WLOGP
1.13
MLOGP
1.04
XLogP3
1.2
Consensus LogP
1.12
Log S (ESOL)
-3.7
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.73
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6
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