CAS RN: 2055041-40-0
Azido-PEG1-Val-Cit-PAB-OH
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS2055041-40-0
- Purity/Analytical Methods: >99.0%
2055041-40-0 / (2S)-2-[[(2S)-2-[3-(2-azidoethoxy)propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]pentanamide
Basic Information
CAS
2055041-40-0
Multi CAS
No
Molecular Formula
C23H36N8O6
Molecular Weight
520.600000
Exact Mass
520.275781
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)CO)NC(=O)CCOCCN=[N+]=[N-]
InChI
InChI=1S/C23H36N8O6/c1-15(2)20(30-19(33)9-12-37-13-11-27-31-25)22(35)29-18(4-3-10-26-23(24)36)21(34)28-17-7-5-16(14-32)6-8-17/h5-8,15,18,20,32H,3-4,9-14H2,1-2H3,(H,28,34)(H,29,35)(H,30,33)(H3,24,26,36)/t18-,20-/m0/s1
InChIKey
BDMOXMNQSIHXBI-ICSRJNTNSA-N
Computed Properties
Structural Parameters
Heavy atom count
37
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
17
H-bond acceptors
7
H-bond donors
6
Molar refractivity
135.96
TPSA
220.64
LogP / Solubility
WLOGP
0.91
MLOGP
0.84
XLogP3
0.5
Consensus LogP
0.75
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.84
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)
-5.25
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5
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