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CAS 1193314-23-6 NITD 609 molecular structure lightbox
CAS RN: 1193314-23-6

NITD 609

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251214 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1193314-23-6
  • Purity/Analytical Methods: >99.0%
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1193314-23-6 / (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one

Cipargamin | NITD-609 | NITD609

Standard CAS: 1193314-23-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1193314-23-6
Multi CAS
Yes
Molecular Formula
C19H14Cl2FN3O
Molecular Weight
390.200000
Exact Mass
389.049796
SMILES
C[C@H]1CC2=C([C@]3(N1)C4=C(C=CC(=C4)Cl)NC3=O)NC5=CC(=C(C=C25)F)Cl
InChI
InChI=1S/C19H14Cl2FN3O/c1-8-4-11-10-6-14(22)13(21)7-16(10)23-17(11)19(25-8)12-5-9(20)2-3-15(12)24-18(19)26/h2-3,5-8,23,25H,4H2,1H3,(H,24,26)/t8-,19+/m0/s1
InChIKey
CKLPLPZSUQEDRT-WPCRTTGESA-N
Synonyms
Cipargamin NITD-609 NITD609 NITD 609 KAE609

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
15
Fraction Csp3
0.21
H-bond acceptors
2
H-bond donors
3
Molar refractivity
100.43
TPSA
56.92

LogP / Solubility

WLOGP
4.34
MLOGP
3.85
XLogP3
3.9
Consensus LogP
4.03
Log S (ESOL)
-5.42
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.9
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.02

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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