[email protected]
CAS 1196864-51-3 PtttadP molecular structure lightbox
CAS RN: 1196864-51-3

PtttadP

Product Availability

Choose a grade to view its available package options.

3 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251126 100mg In stock Tianjin Inquiry
Batchno.20260127 1g Out of stock Inquiry
Batchno.20250527 250mg In stock Shanghai, Wuhan Inquiry
  • Product code: starshine_CAS1196864-51-3
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1196864-51-3 / 3-phenyl-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)propanoic acid

PtttadP | 3-Phenyl-2-(1,3,8,10-tetraoxo-9-(tridecan-7-yl)-3,8,9,10-tetrahydroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinolin-2(1H)-yl)propanoic acid | 3-phenyl-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)propanoic acid

Standard CAS: 1196864-51-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1196864-51-3
Multi CAS
No
Molecular Formula
C46H44N2O6
Molecular Weight
720.800000
Exact Mass
720.319937
SMILES
CCCCCCC(CCCCCC)N1C(=O)C2=C3C(=CC=C4C3=C(C=C2)C5=C6C4=CC=C7C6=C(C=C5)C(=O)N(C7=O)C(CC8=CC=CC=C8)C(=O)O)C1=O
InChI
InChI=1S/C46H44N2O6/c1-3-5-7-12-16-28(17-13-8-6-4-2)47-42(49)33-22-18-29-31-20-24-35-41-36(25-21-32(39(31)41)30-19-23-34(43(47)50)40(33)38(29)30)45(52)48(44(35)51)37(46(53)54)26-27-14-10-9-11-15-27/h9-11,14-15,18-25,28,37H,3-8,12-13,16-17,26H2,1-2H3,(H,53,54)
InChIKey
BBKHHDROLQEEMN-UHFFFAOYSA-N
Synonyms
PtttadP 3-Phenyl-2-(1,3,8,10-tetraoxo-9-(tridecan-7-yl)-3,8,9,10-tetrahydroanthra[2,1,9-def:6,5,10-d'e'f']diisoquinolin-2(1H)-yl)propanoic acid 3-phenyl-2-(6,8,17,19-tetraoxo-18-tridecan-7-yl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)propanoic acid C46H44N2O6 AKOS037648563

Computed Properties

Structural Parameters

Heavy atom count
54
Aromatic heavy atom count
26
Fraction Csp3
0.33
Rotatable bonds
15
H-bond acceptors
5
H-bond donors
1
Molar refractivity
211.53
TPSA
112.06

LogP / Solubility

WLOGP
9.93
MLOGP
8.8
XLogP3
11.1
Consensus LogP
9.94
Log S (ESOL)
-9.93
Class (ESOL)
Insoluble
Log S (Ali)
-12.64
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.39
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)
-0.06

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Customers Also Viewed

Get In Touch

Contact Us