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CAS 191102-87-1 4-[[N-(IMIDAZOL-4-YL)METHYLENEAMINO]-2-(1-NAPHTHYL)BENZOYL]LEUCINE METHYL ESTER molecular structure lightbox
CAS RN: 191102-87-1

4-[[N-(IMIDAZOL-4-YL)METHYLENEAMINO]-2-(1-NAPHTHYL)BENZOYL]LEUCINE METHYL ESTER

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Batchno.20260107 1mg Out of stock Inquiry
  • Product code: starshine_CAS191102-87-1
  • Purity/Analytical Methods: >99.0%
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191102-87-1 / methyl (2S)-2-[[4-(1H-imidazol-5-ylmethylamino)-2-naphthalen-1-ylbenzoyl]amino]-4-methylpentanoate

Standard CAS: 191102-87-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
191102-87-1
Multi CAS
No
Molecular Formula
C28H30N4O3
Molecular Weight
470.600000
Exact Mass
470.231791
SMILES
CC(C)C[C@@H](C(=O)OC)NC(=O)C1=C(C=C(C=C1)NCC2=CN=CN2)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C28H30N4O3/c1-18(2)13-26(28(34)35-3)32-27(33)24-12-11-20(30-16-21-15-29-17-31-21)14-25(24)23-10-6-8-19-7-4-5-9-22(19)23/h4-12,14-15,17-18,26,30H,13,16H2,1-3H3,(H,29,31)(H,32,33)/t26-/m0/s1
InChIKey
TUQRZGWNDBXSNP-SANMLTNESA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
21
Fraction Csp3
0.25
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
138.02
TPSA
96.11

LogP / Solubility

WLOGP
5.16
MLOGP
4.57
XLogP3
5.4
Consensus LogP
5.04
Log S (ESOL)
-5.86
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.08
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.93

Drug-likeness / Medicinal Chemistry

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

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