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CAS 108929-39-1 SUC-ALA-ALA-PRO-LYS-PNA molecular structure lightbox
CAS RN: 108929-39-1

SUC-ALA-ALA-PRO-LYS-PNA

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Batchno.20260624 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS108929-39-1
  • Purity/Analytical Methods: >99.0%
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108929-39-1 / 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Suc-Ala-Ala-Pro-Lys-pNA | Suc-AAPK-pNA | 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

Standard CAS: 108929-39-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
108929-39-1
Multi CAS
Yes
Molecular Formula
C27H39N7O9
Molecular Weight
605.600000
Exact Mass
605.280926
SMILES
C[C@@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)NC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCC(=O)O
InChI
InChI=1S/C27H39N7O9/c1-16(29-22(35)12-13-23(36)37)24(38)30-17(2)27(41)33-15-5-7-21(33)26(40)32-20(6-3-4-14-28)25(39)31-18-8-10-19(11-9-18)34(42)43/h8-11,16-17,20-21H,3-7,12-15,28H2,1-2H3,(H,29,35)(H,30,38)(H,31,39)(H,32,40)(H,36,37)/t16-,17-,20-,21-/m0/s1
InChIKey
SSKJMHLJNHUFHI-USNOLKROSA-N
Synonyms
Suc-Ala-Ala-Pro-Lys-pNA Suc-AAPK-pNA 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-(4-nitroanilino)-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid MFCD00238358 HY-P4484

Computed Properties

Structural Parameters

Heavy atom count
43
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
16
H-bond acceptors
9
H-bond donors
6
Molar refractivity
153.38
TPSA
243.17

LogP / Solubility

WLOGP
0.01
MLOGP
0.06
XLogP3
-3.3
Consensus LogP
-1.08
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.54
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.53
Class (SILICOS-IT)
Slightly 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)
-6.41

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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