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CAS 1217463-61-0 RC-3095 (TFA) molecular structure lightbox
CAS RN: 1217463-61-0

RC-3095 (TFA)

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  • Product code: starshine_CAS1217463-61-0
  • Purity/Analytical Methods: >99.0%
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1217463-61-0 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-4-methylpentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-[[(3R)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-3-carbonyl]amino]pentanediamide;2,2,2-trifluoroacetic acid

Standard CAS: 1217463-61-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1217463-61-0
Multi CAS
No
Molecular Formula
C58H80F3N15O11
Molecular Weight
1220.300000
Exact Mass
1219.611383
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CC(C)C)CN[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H]4CC5=C(CN4)NC6=CC=CC=C56.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C56H79N15O9.C2HF3O2/c1-29(2)18-35(25-61-42(50(58)74)19-30(3)4)66-55(79)45(21-34-24-59-28-64-34)68-48(73)27-63-56(80)49(31(5)6)71-51(75)32(7)65-54(78)44(20-33-23-60-39-14-10-8-12-36(33)39)70-52(76)41(16-17-47(57)72)69-53(77)43-22-38-37-13-9-11-15-40(37)67-46(38)26-62-43;3-2(4,5)1(6)7/h8-15,23-24,28-32,35,41-45,49,60-62,67H,16-22,25-27H2,1-7H3,(H2,57,72)(H2,58,74)(H,59,64)(H,63,80)(H,65,78)(H,66,79)(H,68,73)(H,69,77)(H,70,76)(H,71,75);(H,6,7)/t32-,35-,41-,42-,43+,44-,45-,49-;/m0./s1
InChIKey
ZHNRKEKBKBWCMF-RWWZSYIDSA-N

Computed Properties

Structural Parameters

Heavy atom count
87
Aromatic heavy atom count
23
Fraction Csp3
0.5
Rotatable bonds
30
H-bond acceptors
13
H-bond donors
15
Molar refractivity
314.05
TPSA
411.5

LogP / Solubility

WLOGP
1.01
MLOGP
1.01
XLogP3
1.01
Consensus LogP
1.01
Log S (ESOL)
-6.26
Class (ESOL)
Insoluble
Log S (Ali)
-10.29
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.03
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
No
Log Kp (skin permeation)
-9.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
9.5

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