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CAS 1309370-86-2 MSI-1436 lactate molecular structure lightbox
CAS RN: 1309370-86-2

MSI-1436 lactate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251130 1mg In stock Shanghai, Shandong Inquiry
  • Product code: starshine_CAS1309370-86-2
  • Purity/Analytical Methods: >99.0%
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1309370-86-2 / [(3R,6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl] hydrogen sulfate;2-hydroxypropanoic acid

Standard CAS: 1309370-86-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1309370-86-2
Multi CAS
No
Molecular Formula
C40H78N4O8S
Molecular Weight
775.100000
Exact Mass
774.554037
SMILES
C[C@H](CC[C@H](C(C)C)OS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C.CC(C(=O)O)O
InChI
InChI=1S/C37H72N4O5S.C3H6O3/c1-26(2)34(46-47(43,44)45)13-10-27(3)30-11-12-31-35-32(15-17-37(30,31)5)36(4)16-14-29(24-28(36)25-33(35)42)41-23-9-22-40-20-7-6-19-39-21-8-18-38;1-2(4)3(5)6/h26-35,39-42H,6-25,38H2,1-5H3,(H,43,44,45);2,4H,1H3,(H,5,6)/t27-,28-,29+,30-,31+,32+,33-,34-,35+,36+,37-;/m1./s1
InChIKey
IVOWHCPDKHVRGQ-GMEVOBQHSA-N

Computed Properties

Structural Parameters

Heavy atom count
53
Fraction Csp3
0.97
Rotatable bonds
21
H-bond acceptors
10
H-bond donors
8
Molar refractivity
210.63
TPSA
203.47

LogP / Solubility

WLOGP
4.98
MLOGP
4.46
XLogP3
4.98
Consensus LogP
4.81
Log S (ESOL)
-6.4
Class (ESOL)
Insoluble
Log S (Ali)
-9.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.36
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.91

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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