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CAS 1502655-48-2 Ledipasvir diacetone molecular structure lightbox
CAS RN: 1502655-48-2

Ledipasvir diacetone

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250104 2mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1502655-48-2
  • Purity/Analytical Methods: >99.0%
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1502655-48-2 / methyl N-[(2S)-1-[(6S)-6-[5-[9,9-difluoro-7-[2-[(1R,3S,4S)-2-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-azabicyclo[2.2.1]heptan-3-yl]-3H-benzimidazol-5-yl]fluoren-2-yl]-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;bis(propan-2-one)

Standard CAS: 1502655-48-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1502655-48-2
Multi CAS
No
Molecular Formula
C55H66F2N8O8
Molecular Weight
1005.200000
Exact Mass
1004.497167
SMILES
CC(C)[C@@H](C(=O)N1CC2(CC2)C[C@H]1C3=NC=C(N3)C4=CC5=C(C=C4)C6=C(C5(F)F)C=C(C=C6)C7=CC8=C(C=C7)N=C(N8)[C@@H]9[C@H]1CC[C@H](C1)N9C(=O)[C@H](C(C)C)NC(=O)OC)NC(=O)OC.CC(=O)C.CC(=O)C
InChI
InChI=1S/C49H54F2N8O6.2C3H6O/c1-24(2)39(56-46(62)64-5)44(60)58-23-48(15-16-48)21-38(58)42-52-22-37(55-42)28-9-13-32-31-12-8-26(18-33(31)49(50,51)34(32)19-28)27-10-14-35-36(20-27)54-43(53-35)41-29-7-11-30(17-29)59(41)45(61)40(25(3)4)57-47(63)65-6;2*1-3(2)4/h8-10,12-14,18-20,22,24-25,29-30,38-41H,7,11,15-17,21,23H2,1-6H3,(H,52,55)(H,53,54)(H,56,62)(H,57,63);2*1-2H3/t29-,30+,38-,39-,40-,41-;;/m0../s1
InChIKey
LXKDKHCANHWUPC-YGWQTYEPSA-N

Computed Properties

Structural Parameters

Heavy atom count
73
Aromatic heavy atom count
26
Fraction Csp3
0.49
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
4
Molar refractivity
270.04
TPSA
208.78

LogP / Solubility

WLOGP
9.8
MLOGP
8.72
XLogP3
9.8
Consensus LogP
9.44
Log S (ESOL)
-11.85
Class (ESOL)
Insoluble
Log S (Ali)
-14.88
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.53
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)
-1.9

Drug-likeness / Medicinal Chemistry

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

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