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CAS 1378391-45-7 Velpatasvir intermediate molecular structure lightbox
CAS RN: 1378391-45-7

Velpatasvir intermediate

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Batchno.20250411 1g In stock Shanghai Inquiry
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  • Product code: starshine_CAS1378391-45-7
  • Purity/Analytical Methods: >99.0%
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1378391-45-7 / tert-butyl (2S,4S)-2-[5-[6-[(2S,5S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-methylpyrrolidin-2-yl]-21-oxa-5,7-diazapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-1(13),2,4(8),5,9,11,14(19),15,17-nonaen-17-yl]-1H-imidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

Standard CAS: 1378391-45-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1378391-45-7
Multi CAS
No
Molecular Formula
C44H53N7O7
Molecular Weight
791.900000
Exact Mass
791.400647
SMILES
C[C@H]1CC[C@H](N1C(=O)[C@H](C(C)C)NC(=O)OC)C2=NC3=C(N2)C=CC4=CC5=C(C=C43)OCC6=C5C=CC(=C6)C7=CN=C(N7)[C@@H]8C[C@@H](CN8C(=O)OC(C)(C)C)COC
InChI
InChI=1S/C44H53N7O7/c1-23(2)37(49-42(53)56-8)41(52)51-24(3)9-14-34(51)40-46-32-13-11-26-17-31-29-12-10-27(16-28(29)22-57-36(31)18-30(26)38(32)48-40)33-19-45-39(47-33)35-15-25(21-55-7)20-50(35)43(54)58-44(4,5)6/h10-13,16-19,23-25,34-35,37H,9,14-15,20-22H2,1-8H3,(H,45,47)(H,46,48)(H,49,53)/t24-,25-,34-,35-,37-/m0/s1
InChIKey
DMFDIPBYFDWGGH-FABOOFKTSA-N

Computed Properties

Structural Parameters

Heavy atom count
58
Aromatic heavy atom count
24
Fraction Csp3
0.48
Rotatable bonds
8
H-bond acceptors
9
H-bond donors
3
Molar refractivity
219.06
TPSA
164

LogP / Solubility

WLOGP
8.04
MLOGP
7.15
XLogP3
6.1
Consensus LogP
7.1
Log S (ESOL)
-9.6
Class (ESOL)
Insoluble
Log S (Ali)
-11.86
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.44
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)
-1.84

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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