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CAS 120360-51-2 4,4′,4”-((benzene-1,3,5-tricarbonyl)tris(azanediyl))tribenzoic acid molecular structure lightbox
CAS RN: 120360-51-2

4,4′,4”-((benzene-1,3,5-tricarbonyl)tris(azanediyl))tribenzoic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260610 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINB913930
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120360-51-2 / 4-[[3,5-bis[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

Benzoic acid, 4,4',4''-[1,3,5-benzenetriyltris(carbonylimino)]tris- | 4,4',4''-((Benzene-1,3,5-tricarbonyl)tris(azanediyl))tribenzoic acid | 4-[[3,5-bis[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid

Standard CAS: 120360-51-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
120360-51-2
Multi CAS
No
Molecular Formula
C30H21N3O9
Molecular Weight
567.500000
Exact Mass
567.127779
SMILES
C1=CC(=CC=C1C(=O)O)NC(=O)C2=CC(=CC(=C2)C(=O)NC3=CC=C(C=C3)C(=O)O)C(=O)NC4=CC=C(C=C4)C(=O)O
InChI
InChI=1S/C30H21N3O9/c34-25(31-22-7-1-16(2-8-22)28(37)38)19-13-20(26(35)32-23-9-3-17(4-10-23)29(39)40)15-21(14-19)27(36)33-24-11-5-18(6-12-24)30(41)42/h1-15H,(H,31,34)(H,32,35)(H,33,36)(H,37,38)(H,39,40)(H,41,42)
InChIKey
GMWRYUDJCZXIDN-UHFFFAOYSA-N
Synonyms
Benzoic acid, 4,4',4''-[1,3,5-benzenetriyltris(carbonylimino)]tris- 4,4',4''-((Benzene-1,3,5-tricarbonyl)tris(azanediyl))tribenzoic acid 4-[[3,5-bis[(4-carboxyphenyl)carbamoyl]benzoyl]amino]benzoic acid SCHEMBL6242641 YSZC1426

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
24
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
6
Molar refractivity
150.51
TPSA
199.2

LogP / Solubility

WLOGP
4.54
MLOGP
4.04
XLogP3
3
Consensus LogP
3.86
Log S (ESOL)
-6.05
Class (ESOL)
Insoluble
Log S (Ali)
-7.49
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
4.5

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