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CAS 1628614-50-5 XMD17-51 molecular structure lightbox
CAS RN: 1628614-50-5

XMD17-51

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260130 10mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1628614-50-5
  • Purity/Analytical Methods: >99.0%
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1628614-50-5 / 5,11-dimethyl-2-[(1-piperidin-4-ylpyrazol-4-yl)amino]pyrimido[4,5-b][1,4]benzodiazepin-6-one

Standard CAS: 1628614-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1628614-50-5
Multi CAS
No
Molecular Formula
C21H24N8O
Molecular Weight
404.500000
Exact Mass
404.207307
SMILES
CN1C2=CC=CC=C2C(=O)N(C3=CN=C(N=C31)NC4=CN(N=C4)C5CCNCC5)C
InChI
InChI=1S/C21H24N8O/c1-27-17-6-4-3-5-16(17)20(30)28(2)18-12-23-21(26-19(18)27)25-14-11-24-29(13-14)15-7-9-22-10-8-15/h3-6,11-13,15,22H,7-10H2,1-2H3,(H,23,25,26)
InChIKey
LKOFXMLMYKWELM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
17
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
8
H-bond donors
2
Molar refractivity
115.92
TPSA
91.21

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
1.5
Consensus LogP
2.2
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.89
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.27

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3.5

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