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CAS 351351-75-2 BRACO 19 molecular structure lightbox
CAS RN: 351351-75-2

BRACO 19

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  • Product code: starshine_CAS351351-75-2
  • Purity/Analytical Methods: >99.0%
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351351-75-2 / N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide

Standard CAS: 351351-75-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
351351-75-2
Multi CAS
No
Molecular Formula
C35H43N7O2
Molecular Weight
593.800000
Exact Mass
593.347824
InChI
InChI=1S/C35H43N7O2/c1-40(2)28-11-7-25(8-12-28)38-35-29-13-9-26(36-33(43)15-21-41-17-3-4-18-41)23-31(29)39-32-24-27(10-14-30(32)35)37-34(44)16-22-42-19-5-6-20-42/h7-14,23-24H,3-6,15-22H2,1-2H3,(H,36,43)(H,37,44)(H,38,39)
InChIKey
RKPYSYRMIXRZJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Aromatic heavy atom count
20
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
3
Molar refractivity
181.14
TPSA
92.84

LogP / Solubility

WLOGP
6.05
MLOGP
5.37
XLogP3
4.5
Consensus LogP
5.31
Log S (ESOL)
-6.94
Class (ESOL)
Insoluble
Log S (Ali)
-8.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.86
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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