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CAS 1177798-88-7 N,N′-(9-(4-(Dimethylamino)phenylamino)acridine-3,6-diyl)bis(3-(pyrrolidin-1-yl)propanamide) trihydrochloride molecular structure lightbox
CAS RN: 1177798-88-7

N,N′-(9-(4-(Dimethylamino)phenylamino)acridine-3,6-diyl)bis(3-(pyrrolidin-1-yl)propanamide) trihydrochloride

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Batchno.20250507 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1177798-88-7
  • Purity/Analytical Methods: >99.0%
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1177798-88-7 / N-[9-[4-(dimethylamino)anilino]-6-(3-pyrrolidin-1-ylpropanoylamino)acridin-3-yl]-3-pyrrolidin-1-ylpropanamide;trihydrochloride

braco-19 trihydrochloride | BRACO 19 trihydrochloride | Braco-19 (trihydrochloride)

Standard CAS: 1177798-88-7 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1177798-88-7
Multi CAS
No
Molecular Formula
C35H46Cl3N7O2
Molecular Weight
703.100000
Exact Mass
701.277857
SMILES
CN(C)C1=CC=C(C=C1)NC2=C3C=CC(=CC3=NC4=C2C=CC(=C4)NC(=O)CCN5CCCC5)NC(=O)CCN6CCCC6.Cl.Cl.Cl
InChI
InChI=1S/C35H43N7O2.3ClH/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);3*1H
InChIKey
MJAPNWJRLLDPAB-UHFFFAOYSA-N
Synonyms
braco-19 trihydrochloride BRACO 19 trihydrochloride Braco-19 (trihydrochloride) BRACO 19 3HCl BRACO-19 (hydrochloride)

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
20
Fraction Csp3
0.4
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
3
Molar refractivity
202.89
TPSA
92.84

LogP / Solubility

WLOGP
7.31
MLOGP
6.49
XLogP3
7.31
Consensus LogP
7.04
Log S (ESOL)
-8.39
Class (ESOL)
Insoluble
Log S (Ali)
-10.61
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.62
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)
-1.82

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

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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