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CAS 1307245-87-9 LY-2940094 molecular structure lightbox
CAS RN: 1307245-87-9

LY-2940094

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250516 5mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1307245-87-9
  • Purity/Analytical Methods: >99.0%
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1307245-87-9 / [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]methanol;(2R,3R)-2,3-dihydroxybutanedioic acid

Standard CAS: 1307245-87-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1307245-87-9
Multi CAS
No
Molecular Formula
C26H29ClF2N4O8S
Molecular Weight
631.000000
Exact Mass
630.136269
SMILES
CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO.[C@@H]([C@H](C(=O)O)O)(C(=O)O)O
InChI
InChI=1S/C22H23ClF2N4O2S.C4H6O6/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21;5-1(3(7)8)2(6)4(9)10/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t;1-,2-/m.1/s1
InChIKey
CQKWYQOOVWQULQ-LREBCSMRSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Aromatic heavy atom count
16
Fraction Csp3
0.46
Rotatable bonds
7
H-bond acceptors
11
H-bond donors
5
Molar refractivity
144.67
TPSA
178.47

LogP / Solubility

WLOGP
2.27
MLOGP
2.05
XLogP3
2.27
Consensus LogP
2.2
Log S (ESOL)
-5
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.38
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.49
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.96

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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