CAS RN: 1197334-04-5
SB 206553 hydrochloride
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS1197334-04-5
- Purity/Analytical Methods: >99.0%
1197334-04-5 / 1-methyl-N-pyridin-3-yl-6,7-dihydropyrrolo[2,3-f]indole-5-carboxamide;hydrochloride
SB 206553 hydrochloride | DTXSID4042622 | DTXCID2022622
Basic Information
CAS
1197334-04-5
Multi CAS
Yes
Molecular Formula
C17H17ClN4O
Molecular Weight
328.800000
Exact Mass
328.109089
SMILES
CN1C=CC2=CC3=C(CCN3C(=O)NC4=CN=CC=C4)C=C21.Cl
InChI
InChI=1S/C17H16N4O.ClH/c1-20-7-4-12-10-16-13(9-15(12)20)5-8-21(16)17(22)19-14-3-2-6-18-11-14;/h2-4,6-7,9-11H,5,8H2,1H3,(H,19,22);1H
InChIKey
VGEMBOFBPSNOIO-UHFFFAOYSA-N
Synonyms
SB 206553 hydrochloride
DTXSID4042622
DTXCID2022622
RefChem:379895
SB 206553 HCl
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
15
Fraction Csp3
0.18
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
94.47
TPSA
50.16
LogP / Solubility
WLOGP
3.59
MLOGP
3.17
XLogP3
3.59
Consensus LogP
3.45
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.85
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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