![CAS 1021868-76-7 (+/-)-4-([3,4-DICHLOROBENZOYL]AMINO)-5-(DIPENTYLAMINO)-5-OXOPENTANOIC ACID SODIUM molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB2176642.gif)
CAS RN: 1021868-76-7
(+/-)-4-([3,4-DICHLOROBENZOYL]AMINO)-5-(DIPENTYLAMINO)-5-OXOPENTANOIC ACID SODIUM
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS1021868-76-7
- Purity/Analytical Methods: >99.0%
1021868-76-7 / sodium 4-[(3,4-dichlorobenzoyl)amino]-5-(dipentylamino)-5-oxopentanoate
Lorglumide sodium | DTXSID8045228 | DTXCID6025228
Basic Information
CAS
1021868-76-7
Multi CAS
Yes
Molecular Formula
C22H31Cl2N2NaO4
Molecular Weight
481.400000
Exact Mass
480.155857
SMILES
CCCCCN(CCCCC)C(=O)C(CCC(=O)[O-])NC(=O)C1=CC(=C(C=C1)Cl)Cl.[Na+]
InChI
InChI=1S/C22H32Cl2N2O4.Na/c1-3-5-7-13-26(14-8-6-4-2)22(30)19(11-12-20(27)28)25-21(29)16-9-10-17(23)18(24)15-16;/h9-10,15,19H,3-8,11-14H2,1-2H3,(H,25,29)(H,27,28);/q;+1/p-1
InChIKey
JCNPYMDDOUQTBK-UHFFFAOYSA-M
Synonyms
Lorglumide sodium
DTXSID8045228
DTXCID6025228
rac-sodium 4-((4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl)carbamoyl)-1,2-dichlorobenzene
rac-sodium 4-{[4-carboxylato-1-(dipentylamino)-1-oxobutan-2-yl]carbamoyl}-1,2-dichlorobenzene
Computed Properties
Structural Parameters
Heavy atom count
31
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
1
Molar refractivity
117.59
TPSA
89.54
LogP / Solubility
WLOGP
0.83
MLOGP
0.77
XLogP3
0.83
Consensus LogP
0.81
Log S (ESOL)
-2.57
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.11
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.16
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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