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CAS 100929-99-5 PHE-ARG BETA-NAPHTHYLAMIDE DIHYDROCHLORIDE molecular structure lightbox
CAS RN: 100929-99-5

PHE-ARG BETA-NAPHTHYLAMIDE DIHYDROCHLORIDE

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  • Product code: starshine_CAS100929-99-5
  • Purity/Analytical Methods: >99.0%
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100929-99-5 / 2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)-N-naphthalen-2-ylpentanamide;hydrochloride

Phe-Arg beta-naphthylamide dihydrochloride | PA|AN (dihydrochloride) | MC-207110 dihydrochloride

Standard CAS: 100929-99-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
100929-99-5
Multi CAS
Yes
Molecular Formula
C25H31ClN6O2
Molecular Weight
483.000000
Exact Mass
482.219702
SMILES
C1=CC=C(C=C1)CC(C(=O)NC(CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2)N.Cl
InChI
InChI=1S/C25H30N6O2.2ClH/c26-21(15-17-7-2-1-3-8-17)23(32)31-22(11-6-14-29-25(27)28)24(33)30-20-13-12-18-9-4-5-10-19(18)16-20;;/h1-5,7-10,12-13,16,21-22H,6,11,14-15,26H2,(H,30,33)(H,31,32)(H4,27,28,29);2*1H/t21-,22-;;/m0../s1
InChIKey
MRUMOHLDHMZGMS-IXOXMDGESA-N
Synonyms
Phe-Arg beta-naphthylamide dihydrochloride PA|AN (dihydrochloride) MC-207110 dihydrochloride MFCD00058046 (S)-2-((S)-2-Amino-3-phenylpropanamido)-5-guanidino-N-(naphthalen-2-yl)pentanamide dihydrochloride

Computed Properties

Structural Parameters

Heavy atom count
34
Aromatic heavy atom count
16
Fraction Csp3
0.24
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
5
Molar refractivity
139.79
TPSA
148.62

LogP / Solubility

WLOGP
2.31
MLOGP
2.07
XLogP3
2.31
Consensus LogP
2.23
Log S (ESOL)
-3.98
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.92
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.03

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H350 (100%): May cause cancer [Danger Carcinogenicity]
Precautionary Statement Codes
P203, P280, P318, P405, and P501

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