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CAS 1062648-63-8 DMT1 blocker 2 molecular structure lightbox
CAS RN: 1062648-63-8

DMT1 blocker 2

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4 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250830 5mg / 10mg / 25mg Out of stock 5-7 business days Inquiry
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Batchno.20250826 1mg Out of stock Inquiry
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  • Product code: starshine_CAS1062648-63-8
  • Purity/Analytical Methods: >99.0%
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1062648-63-8 / 2-pyridin-2-yl-4,5-dihydro-3H-benzo[e]indazol-1-one

DMT1 blocker 2 | CHEMBL1933787 | 2-(Pyridin-2-yl)-4,5-dihydro-2H-benzo[e]indazol-1-ol

Standard CAS: 1062648-63-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1062648-63-8
Multi CAS
No
Molecular Formula
C16H13N3O
Molecular Weight
263.290000
Exact Mass
263.105862
SMILES
C1CC2=C(C3=CC=CC=C31)C(=O)N(N2)C4=CC=CC=N4
InChI
InChI=1S/C16H13N3O/c20-16-15-12-6-2-1-5-11(12)8-9-13(15)18-19(16)14-7-3-4-10-17-14/h1-7,10,18H,8-9H2
InChIKey
BKZBNMNLRQXSHY-UHFFFAOYSA-N
Synonyms
DMT1 blocker 2 CHEMBL1933787 2-(Pyridin-2-yl)-4,5-dihydro-2H-benzo[e]indazol-1-ol orb1309754 SCHEMBL4968517

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
17
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
77.03
TPSA
50.68

LogP / Solubility

WLOGP
2.33
MLOGP
2.05
XLogP3
2.7
Consensus LogP
2.36
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.4
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.67

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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