CAS RN: 1160852-22-1
S130
Product Availability
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3 package records0 with current stock2 grade groups
- Product code: starshine_CAS1160852-22-1
- Purity/Analytical Methods: >99.0%
1160852-22-1 / N-[3-(diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12-carboxamide
s130 | CHEMBL5218486 | N-[3-(Diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12-carboxamide
Basic Information
CAS
1160852-22-1
Multi CAS
No
Molecular Formula
C24H25N3O2
Molecular Weight
387.500000
Exact Mass
387.194677
SMILES
CCN(CC)CCCNC(=O)C1=CN=C2C3=C1C=CC=C3C4=CC=CC=C4C2=O
InChI
InChI=1S/C24H25N3O2/c1-3-27(4-2)14-8-13-25-24(29)20-15-26-22-21-17(11-7-12-18(20)21)16-9-5-6-10-19(16)23(22)28/h5-7,9-12,15H,3-4,8,13-14H2,1-2H3,(H,25,29)
InChIKey
DZUCZYXRADUTMW-UHFFFAOYSA-N
Synonyms
s130
CHEMBL5218486
N-[3-(Diethylamino)propyl]-8-oxo-10-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene-12-carboxamide
orb1708601
KWB85222
Computed Properties
Structural Parameters
Heavy atom count
29
Aromatic heavy atom count
16
Fraction Csp3
0.29
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.35
TPSA
62.3
LogP / Solubility
WLOGP
3.91
MLOGP
3.46
XLogP3
4
Consensus LogP
3.79
Log S (ESOL)
-4.65
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.26
Class (SILICOS-IT)
Insoluble
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)
-2.31
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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