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CAS 1926163-82-7 Mca-PLAC(p-OMeBz)-WAR(Dpa)-NH2 molecular structure lightbox
CAS RN: 1926163-82-7

Mca-PLAC(p-OMeBz)-WAR(Dpa)-NH2

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Batchno.20260509 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1926163-82-7
  • Purity/Analytical Methods: >99.0%
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1926163-82-7 / (2S)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(2,4-dinitroanilino)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[(4-methoxyphenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[2-(7-methoxy-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxamide

Standard CAS: 1926163-82-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1926163-82-7
Multi CAS
No
Molecular Formula
C66H82N16O17S
Molecular Weight
1403.500000
Exact Mass
1402.576456
SMILES
C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CSCC4=CC=C(C=C4)OC)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]5CCCN5C(=O)CC6=CC(=O)OC7=C6C=CC(=C7)OC
InChI
InChI=1S/C66H82N16O17S/c1-35(2)25-49(77-65(92)53-14-10-24-80(53)56(83)27-39-28-57(84)99-55-30-43(98-6)20-21-45(39)55)62(89)73-37(4)60(87)79-52(34-100-33-38-15-18-42(97-5)19-16-38)64(91)76-50(26-40-31-71-46-12-8-7-11-44(40)46)63(90)74-36(3)59(86)75-48(13-9-23-70-66(68)69)61(88)78-51(58(67)85)32-72-47-22-17-41(81(93)94)29-54(47)82(95)96/h7-8,11-12,15-22,28-31,35-37,48-53,71-72H,9-10,13-14,23-27,32-34H2,1-6H3,(H2,67,85)(H,73,89)(H,74,90)(H,75,86)(H,76,91)(H,77,92)(H,78,88)(H,79,87)(H4,68,69,70)/t36-,37-,48-,49-,50-,51-,52-,53-/m0/s1
InChIKey
IJPWNCZOCVJSBA-GPTKDIKKSA-N

Computed Properties

Structural Parameters

Heavy atom count
100
Aromatic heavy atom count
31
Fraction Csp3
0.41
Rotatable bonds
36
H-bond acceptors
20
H-bond donors
12
Molar refractivity
370.3
TPSA
494.27

LogP / Solubility

WLOGP
1.95
MLOGP
1.86
XLogP3
3.6
Consensus LogP
2.47
Log S (ESOL)
-7.62
Class (ESOL)
Insoluble
Log S (Ali)
-12.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.72
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)
-9.9

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

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