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CAS 1957203-01-8 YKL-5-124 molecular structure lightbox
CAS RN: 1957203-01-8

YKL-5-124

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260219 5mg / 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1957203-01-8
  • Purity/Analytical Methods: >99.0%
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1957203-01-8 / N-[(1S)-2-(dimethylamino)-1-phenylethyl]-6,6-dimethyl-3-[[4-(prop-2-enoylamino)benzoyl]amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxamide

Standard CAS: 1957203-01-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1957203-01-8
Multi CAS
No
Molecular Formula
C28H33N7O3
Molecular Weight
515.600000
Exact Mass
515.264488
SMILES
CC1(C2=C(CN1C(=O)N[C@H](CN(C)C)C3=CC=CC=C3)C(=NN2)NC(=O)C4=CC=C(C=C4)NC(=O)C=C)C
InChI
InChI=1S/C28H33N7O3/c1-6-23(36)29-20-14-12-19(13-15-20)26(37)31-25-21-16-35(28(2,3)24(21)32-33-25)27(38)30-22(17-34(4)5)18-10-8-7-9-11-18/h6-15,22H,1,16-17H2,2-5H3,(H,29,36)(H,30,38)(H2,31,32,33,37)/t22-/m1/s1
InChIKey
KPABJHHKKJIDGX-JOCHJYFZSA-N

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
17
Fraction Csp3
0.29
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
4
Molar refractivity
146.65
TPSA
122.46

LogP / Solubility

WLOGP
3.85
MLOGP
3.43
XLogP3
2
Consensus LogP
3.09
Log S (ESOL)
-5.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.57
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5

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