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CAS 1487360-85-9 Cyclosporin A-Derivative 1 molecular structure lightbox
CAS RN: 1487360-85-9

Cyclosporin A-Derivative 1

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260407 1mg / 5mg Out of stock 5-7 business days Inquiry
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  • Product code: starshine_CAS1487360-85-9
  • Purity/Analytical Methods: >99.0%
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1487360-85-9 / [(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(E,2S,3R,4R)-3-acetyloxy-1-[[(2S)-1-[(2-methoxy-2-oxoethyl)-methylamino]-1-oxobutan-2-yl]amino]-4-methyl-1-oxooct-6-en-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-4-methyl-1-oxopentan-2-yl]-methylamino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-methylazanium tetrafluoroborate

Standard CAS: 1487360-85-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1487360-85-9
Multi CAS
No
Molecular Formula
C65H118BF4N11O14
Molecular Weight
1364.500000
Exact Mass
1363.888890
SMILES
[B-](F)(F)(F)F.CC[C@@H](C(=O)N(C)CC(=O)OC)NC(=O)[C@H]([C@@H]([C@H](C)C/C=C/C)OC(=O)C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)[NH2+]C
InChI
InChI=1S/C65H117N11O14.BF4/c1-27-29-30-42(15)55(90-45(18)77)54(59(82)69-46(28-2)61(84)71(20)35-51(78)89-26)76(25)65(88)53(41(13)14)75(24)63(86)50(34-39(9)10)74(23)62(85)49(33-38(7)8)73(22)60(83)44(17)68-56(79)43(16)67-58(81)48(32-37(5)6)72(21)64(87)52(40(11)12)70-57(80)47(66-19)31-36(3)4;2-1(3,4)5/h27,29,36-44,46-50,52-55,66H,28,30-35H2,1-26H3,(H,67,81)(H,68,79)(H,69,82)(H,70,80);/q;-1/p+1/b29-27+;/t42-,43+,44-,46+,47+,48+,49+,50+,52+,53+,54+,55-;/m1./s1
InChIKey
LYTLCJIIBWDVIF-IYMFIMPZSA-O

Computed Properties

Structural Parameters

Heavy atom count
95
Fraction Csp3
0.78
Rotatable bonds
38
H-bond acceptors
14
H-bond donors
5
Molar refractivity
355.27
TPSA
307.47

LogP / Solubility

WLOGP
4.03
MLOGP
3.69
XLogP3
4.03
Consensus LogP
3.92
Log S (ESOL)
-8.33
Class (ESOL)
Insoluble
Log S (Ali)
-13.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.44
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)
-8.18

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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