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CAS 124900-72-7 YM17E molecular structure lightbox
CAS RN: 124900-72-7

YM17E

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250531 10mg / 25mg / 100mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS124900-72-7
  • Purity/Analytical Methods: >99.0%
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124900-72-7 / 1-cycloheptyl-1-[[3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]phenyl]methyl]-3-[4-(dimethylamino)phenyl]urea

Standard CAS: 124900-72-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
124900-72-7
Multi CAS
No
Molecular Formula
C40H56N6O2
Molecular Weight
652.900000
Exact Mass
652.446475
SMILES
CN(C)C1=CC=C(C=C1)NC(=O)N(CC2=CC(=CC=C2)CN(C3CCCCCC3)C(=O)NC4=CC=C(C=C4)N(C)C)C5CCCCCC5
InChI
InChI=1S/C40H56N6O2/c1-43(2)35-24-20-33(21-25-35)41-39(47)45(37-16-9-5-6-10-17-37)29-31-14-13-15-32(28-31)30-46(38-18-11-7-8-12-19-38)40(48)42-34-22-26-36(27-23-34)44(3)4/h13-15,20-28,37-38H,5-12,16-19,29-30H2,1-4H3,(H,41,47)(H,42,48)
InChIKey
LZQSLXDZJBXHRS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
18
Fraction Csp3
0.5
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
2
Molar refractivity
200.08
TPSA
71.16

LogP / Solubility

WLOGP
9.33
MLOGP
8.27
XLogP3
8.2
Consensus LogP
8.6
Log S (ESOL)
-9.39
Class (ESOL)
Insoluble
Log S (Ali)
-11.65
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.85
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.08

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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