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CAS 1212704-51-2 Jarin-1 molecular structure lightbox
CAS RN: 1212704-51-2

Jarin-1

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  • Product code: starshine_CAS1212704-51-2
  • Purity/Analytical Methods: >99.0%
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1212704-51-2 / N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide

Jarin-1 | N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide | N-((1R,5S)-3-(3-Methoxypropanoyl)-8-oxo-1,3,4,5,6,8-hexahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-9-yl)-[1,1'-biphenyl]-4-carboxamide

Standard CAS: 1212704-51-2 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1212704-51-2
Multi CAS
Yes
Molecular Formula
C28H29N3O4
Molecular Weight
471.500000
Exact Mass
471.215806
SMILES
COCCC(=O)N1C[C@@H]2C[C@H](C1)C3=CC=C(C(=O)N3C2)NC(=O)C4=CC=C(C=C4)C5=CC=CC=C5
InChI
InChI=1S/C28H29N3O4/c1-35-14-13-26(32)30-16-19-15-23(18-30)25-12-11-24(28(34)31(25)17-19)29-27(33)22-9-7-21(8-10-22)20-5-3-2-4-6-20/h2-12,19,23H,13-18H2,1H3,(H,29,33)/t19-,23+/m0/s1
InChIKey
LMVUVKIGGHXSJX-WMZHIEFXSA-N
Synonyms
Jarin-1 N-[(1R,9S)-11-(3-methoxypropanoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-4-phenylbenzamide N-((1R,5S)-3-(3-Methoxypropanoyl)-8-oxo-1,3,4,5,6,8-hexahydro-2H-1,5-methanopyrido[1,2-a][1,5]diazocin-9-yl)-[1,1'-biphenyl]-4-carboxamide orb1707164 SCHEMBL29596373

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
134.45
TPSA
80.64

LogP / Solubility

WLOGP
3.75
MLOGP
3.33
XLogP3
2.6
Consensus LogP
3.23
Log S (ESOL)
-5.11
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.56
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)
-2.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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