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CAS 119662-55-4 BICAPPA molecular structure lightbox
CAS RN: 119662-55-4

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119662-55-4 / 6-chloro-N-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]-2-methoxyacridin-9-amine

RefChem:821815 | N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine | 634-247-6

Standard CAS: 119662-55-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
119662-55-4
Multi CAS
Yes
Molecular Formula
C38H40Cl2N6O2
Molecular Weight
683.700000
Exact Mass
682.258980
SMILES
COC1=CC2=C(C3=C(C=C(C=C3)Cl)N=C2C=C1)NCCCN4CCN(CC4)CCCNC5=C6C=C(C=CC6=NC7=C5C=CC(=C7)Cl)OC
InChI
InChI=1S/C38H40Cl2N6O2/c1-47-27-7-11-33-31(23-27)37(29-9-5-25(39)21-35(29)43-33)41-13-3-15-45-17-19-46(20-18-45)16-4-14-42-38-30-10-6-26(40)22-36(30)44-34-12-8-28(48-2)24-32(34)38/h5-12,21-24H,3-4,13-20H2,1-2H3,(H,41,43)(H,42,44)
InChIKey
GUTKNTSGEOMFPZ-UHFFFAOYSA-N
Synonyms
RefChem:821815 N,N'-Bis(6-chloro-2-methoxy-9-acridinyl)-1,4-piperazinedipropanamine 634-247-6 BiCAPPA 6-chloro-N-[3-[4-[3-[(6-chloro-2-methoxyacridin-9-yl)amino]propyl]piperazin-1-yl]propyl]-2-methoxyacridin-9-amine

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
28
Fraction Csp3
0.32
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
2
Molar refractivity
200.72
TPSA
74.78

LogP / Solubility

WLOGP
8.34
MLOGP
7.39
XLogP3
8.6
Consensus LogP
8.11
Log S (ESOL)
-8.97
Class (ESOL)
Insoluble
Log S (Ali)
-11.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.46
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.97

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
6

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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