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CAS 2305379-66-0 BRD7-IN-1 free base molecular structure lightbox
CAS RN: 2305379-66-0

BRD7-IN-1 free base

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250526 10mg Out of stock 30 business days Inquiry
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2305379-66-0 / 4-[3,5-dimethoxy-4-(piperazin-1-ylmethyl)phenyl]-2-methyl-2,7-naphthyridin-1-one

BRD7-IN-1 free base | orb1988568 | SCHEMBL22291249

Standard CAS: 2305379-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2305379-66-0
Multi CAS
No
Molecular Formula
C22H26N4O3
Molecular Weight
394.500000
Exact Mass
394.200491
SMILES
CN1C=C(C2=C(C1=O)C=NC=C2)C3=CC(=C(C(=C3)OC)CN4CCNCC4)OC
InChI
InChI=1S/C22H26N4O3/c1-25-13-18(16-4-5-24-12-17(16)22(25)27)15-10-20(28-2)19(21(11-15)29-3)14-26-8-6-23-7-9-26/h4-5,10-13,23H,6-9,14H2,1-3H3
InChIKey
NWXABBDHVJBGQH-UHFFFAOYSA-N
Synonyms
BRD7-IN-1 free base orb1988568 SCHEMBL22291249 SCHEMBL29839642 AKOS040743118

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.36
Rotatable bonds
5
H-bond acceptors
7
H-bond donors
1
Molar refractivity
113.67
TPSA
68.62

LogP / Solubility

WLOGP
2.02
MLOGP
1.8
XLogP3
0.7
Consensus LogP
1.51
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.26
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.5
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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