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CAS 1191995-00-2 (S)-2-(4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-MethylpentanaMide molecular structure lightbox
CAS RN: 1191995-00-2

(S)-2-(4-(2-chlorophenoxy)-2-oxo-2,5-dihydro-1H-pyrrol-1-yl)-N-(1-((R)-2,3-dihydroxypropyl)-1H-pyrazol-3-yl)-4-MethylpentanaMide

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11 package records11 with current stock3 grade groups
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Batchno.20260117 100mg In stock Shanghai Inquiry
Batchno.20250819 10mg In stock Shanghai Inquiry
Batchno.20250520 1g In stock Shanghai Inquiry
Batchno.20250918 1mg In stock Shanghai Inquiry
Batchno.20260320 250mg In stock Shanghai Inquiry
Batchno.20250423 25mg In stock Shanghai Inquiry
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Batchno.20250412 5mg In stock Shanghai Inquiry
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Batchno.20250528 25mg In stock Inquiry
Batchno.20250916 5mg In stock Inquiry
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Batchno.20260201 1ml In stock Inquiry
  • Product code: starshine_CAS1191995-00-2
  • Purity/Analytical Methods: >99.0%
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1191995-00-2 / (2S)-2-[3-(2-chlorophenoxy)-5-oxo-2H-pyrrol-1-yl]-N-[1-[(2R)-2,3-dihydroxypropyl]pyrazol-3-yl]-4-methylpentanamide

Dorzagliatin | HMS5552 | HMS-5552

Standard CAS: 1191995-00-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1191995-00-2
Multi CAS
Yes
Molecular Formula
C22H27ClN4O5
Molecular Weight
462.900000
Exact Mass
462.166998
SMILES
CC(C)C[C@@H](C(=O)NC1=NN(C=C1)C[C@H](CO)O)N2CC(=CC2=O)OC3=CC=CC=C3Cl
InChI
InChI=1S/C22H27ClN4O5/c1-14(2)9-18(22(31)24-20-7-8-26(25-20)11-15(29)13-28)27-12-16(10-21(27)30)32-19-6-4-3-5-17(19)23/h3-8,10,14-15,18,28-29H,9,11-13H2,1-2H3,(H,24,25,31)/t15-,18+/m1/s1
InChIKey
HMUMWSORCUWQJO-QAPCUYQASA-N
Synonyms
Dorzagliatin HMS5552 HMS-5552 dorzagliatina dorzagliatine

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
11
Fraction Csp3
0.41
Rotatable bonds
10
H-bond acceptors
7
H-bond donors
3
Molar refractivity
119.07
TPSA
116.92

LogP / Solubility

WLOGP
2.05
MLOGP
1.83
XLogP3
1.6
Consensus LogP
1.83
Log S (ESOL)
-3.59
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.57
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.09

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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