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CAS 103420-77-5 DEVAZEPIDE, ≥98%(HPLC) molecular structure lightbox
CAS RN: 103420-77-5

DEVAZEPIDE, ≥98%(HPLC)

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103420-77-5 / N-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-1H-indole-2-carboxamide

DEVAZEPIDE | MK-329 | Devazepida

Standard CAS: 103420-77-5 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
103420-77-5
Multi CAS
Yes
Molecular Formula
C25H20N4O2
Molecular Weight
408.500000
Exact Mass
408.158626
SMILES
CN1C2=CC=CC=C2C(=N[C@@H](C1=O)NC(=O)C3=CC4=CC=CC=C4N3)C5=CC=CC=C5
InChI
InChI=1S/C25H20N4O2/c1-29-21-14-8-6-12-18(21)22(16-9-3-2-4-10-16)27-23(25(29)31)28-24(30)20-15-17-11-5-7-13-19(17)26-20/h2-15,23,26H,1H3,(H,28,30)/t23-/m1/s1
InChIKey
NFHRQQKPEBFUJK-HSZRJFAPSA-N
Synonyms
DEVAZEPIDE MK-329 Devazepida Devazepidum MK 329

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
21
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
121.49
TPSA
77.56

LogP / Solubility

WLOGP
3.74
MLOGP
3.31
XLogP3
4.2
Consensus LogP
3.75
Log S (ESOL)
-5.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.61
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
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)
-2.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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