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CAS 143113-45-5 BQ-3020 molecular structure lightbox
CAS RN: 143113-45-5

BQ-3020

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Batchno.20260501 25mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS143113-45-5
  • Purity/Analytical Methods: >99.0%
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143113-45-5 / (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 143113-45-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
143113-45-5
Multi CAS
No
Molecular Formula
C95H138N20O25S
Molecular Weight
1992.300000
Exact Mass
1991.989626
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC3=CNC=N3)NC(=O)[C@H](C)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=C(C=C5)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)C
InChI
InChI=1S/C95H138N20O25S/c1-15-52(10)79(94(138)114-78(51(8)9)93(137)112-73(95(139)140)41-58-45-98-62-26-20-19-25-61(58)62)115-91(135)72(44-76(122)123)110-87(131)67(38-49(4)5)107-89(133)70(42-59-46-97-47-99-59)106-80(124)53(11)101-85(129)68(39-56-23-17-16-18-24-56)108-88(132)69(40-57-28-30-60(117)31-29-57)111-92(136)77(50(6)7)113-81(125)54(12)100-82(126)64(32-33-74(118)119)104-83(127)63(27-21-22-35-96)103-90(134)71(43-75(120)121)109-84(128)65(34-36-141-14)105-86(130)66(37-48(2)3)102-55(13)116/h16-20,23-26,28-31,45-54,63-73,77-79,98,117H,15,21-22,27,32-44,96H2,1-14H3,(H,97,99)(H,100,126)(H,101,129)(H,102,116)(H,103,134)(H,104,127)(H,105,130)(H,106,124)(H,107,133)(H,108,132)(H,109,128)(H,110,131)(H,111,136)(H,112,137)(H,113,125)(H,114,138)(H,115,135)(H,118,119)(H,120,121)(H,122,123)(H,139,140)/t52-,53-,54-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,77-,78-,79-/m0/s1
InChIKey
KBQLINQFUQUHIY-SGOWJZKMSA-N

Computed Properties

Structural Parameters

Heavy atom count
141
Aromatic heavy atom count
26
Fraction Csp3
0.55
Rotatable bonds
62
H-bond acceptors
24
H-bond donors
24
Molar refractivity
517.12
TPSA
705.52

LogP / Solubility

WLOGP
-0.09
MLOGP
0.14
XLogP3
1.8
Consensus LogP
0.62
Log S (ESOL)
-8.18
Class (ESOL)
Insoluble
Log S (Ali)
-15.84
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.98
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-14.93

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

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H300+H330 (50%): Fatal if swallowed or if inhaled [Danger Acute toxicity, oral; acute toxicity, inhalation] H300 (50%): Fatal if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H330 (50%): Fatal if inhaled [Danger Acute toxicity, inhalation]
Precautionary Statement Codes
P260, P261, P264, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P316, P317, P320, P321, P330, P362+P364, P403+P233, P405, and P501

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