CAS RN: 2249935-92-8
Mal-PEG1-Val-Cit-PAB-PNP
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS2249935-92-8
- Purity/Analytical Methods: >99.0%
2249935-92-8 / [4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[3-[2-(2,5-dioxopyrrol-1-yl)ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
Basic Information
CAS
2249935-92-8
Multi CAS
No
Molecular Formula
C34H41N7O12
Molecular Weight
739.700000
Exact Mass
739.281320
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCNC(=O)N)C(=O)NC1=CC=C(C=C1)COC(=O)OC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CCOCCN3C(=O)C=CC3=O
InChI
InChI=1S/C34H41N7O12/c1-21(2)30(39-27(42)15-18-51-19-17-40-28(43)13-14-29(40)44)32(46)38-26(4-3-16-36-33(35)47)31(45)37-23-7-5-22(6-8-23)20-52-34(48)53-25-11-9-24(10-12-25)41(49)50/h5-14,21,26,30H,3-4,15-20H2,1-2H3,(H,37,45)(H,38,46)(H,39,42)(H3,35,36,47)/t26-,30-/m0/s1
InChIKey
PMJNVFJFQFFZRK-YZNIXAGQSA-N
Computed Properties
Structural Parameters
Heavy atom count
53
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
20
H-bond acceptors
12
H-bond donors
5
Molar refractivity
185.8
TPSA
267.7
LogP / Solubility
WLOGP
1.65
MLOGP
1.52
XLogP3
1.2
Consensus LogP
1.46
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.82
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.24
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)
-6.06
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
5
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