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CAS 142569-99-1 IRL-1620 molecular structure lightbox
CAS RN: 142569-99-1

IRL-1620

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Batchno.20260214 1mg / 5mg / 25mg Confirm by inquiry Shanghai 15 business days Inquiry
  • Product code: starshine_CAS142569-99-1
  • Purity/Analytical Methods: >99.0%
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142569-99-1 / (4S)-4-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-(3-carboxypropanoylamino)propanoyl]amino]butanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S,3S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-3-methyl-1-oxopentan-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-5-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: 142569-99-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
142569-99-1
Multi CAS
No
Molecular Formula
C86H117N17O27
Molecular Weight
1820.900000
Exact Mass
1819.830482
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)CC)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=CN=CN3)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](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)CCC(=O)O
InChI
InChI=1S/C86H117N17O27/c1-11-44(7)71(84(127)100-63(86(129)130)35-50-39-88-54-21-17-16-20-53(50)54)103-85(128)72(45(8)12-2)102-82(125)62(38-69(114)115)98-78(121)57(32-42(3)4)96-80(123)60(36-51-40-87-41-89-51)95-73(116)46(9)91-77(120)58(33-48-18-14-13-15-19-48)97-79(122)59(34-49-22-24-52(104)25-23-49)99-83(126)70(43(5)6)101-74(117)47(10)90-75(118)55(26-29-65(106)107)93-76(119)56(27-30-66(108)109)94-81(124)61(37-68(112)113)92-64(105)28-31-67(110)111/h13-25,39-47,55-63,70-72,88,104H,11-12,26-38H2,1-10H3,(H,87,89)(H,90,118)(H,91,120)(H,92,105)(H,93,119)(H,94,124)(H,95,116)(H,96,123)(H,97,122)(H,98,121)(H,99,126)(H,100,127)(H,101,117)(H,102,125)(H,103,128)(H,106,107)(H,108,109)(H,110,111)(H,112,113)(H,114,115)(H,129,130)/t44-,45-,46-,47-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1
InChIKey
DXPHNGAMYPPTBJ-TZMIJSMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
130
Aromatic heavy atom count
26
Fraction Csp3
0.5
Rotatable bonds
56
H-bond acceptors
22
H-bond donors
23
Molar refractivity
460.58
TPSA
695.9

LogP / Solubility

WLOGP
-0.88
MLOGP
-0.58
XLogP3
2.1
Consensus LogP
0.21
Log S (ESOL)
-7.03
Class (ESOL)
Insoluble
Log S (Ali)
-13.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.48
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)
-14.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
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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