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CAS 1561178-17-3 SGC0946 molecular structure lightbox
CAS RN: 1561178-17-3

SGC0946

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250623 1mg / 5mg / 10mg / 25mg / 50mg Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1561178-17-3
  • Purity/Analytical Methods: >99.0%
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1561178-17-3 / 1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea

Standard CAS: 1561178-17-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1561178-17-3
Multi CAS
No
Molecular Formula
C28H40BrN7O4
Molecular Weight
618.600000
Exact Mass
617.232520
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
15
Fraction Csp3
0.54
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
5
Molar refractivity
159.05
TPSA
150.79

LogP / Solubility

WLOGP
3.61
MLOGP
3.23
XLogP3
3
Consensus LogP
3.28
Log S (ESOL)
-5.64
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.76
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
Yes
Log Kp (skin permeation)
-3.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6.5

Safety & Transport

Pictogram(s)
Acute Toxic
Signal
Danger
GHS Hazard Statements
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P316, P321, P330, P405, and P501

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