CAS RN: 2158322-33-7
PAC
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| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260624 | 1mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2158322-33-7
- Purity/Analytical Methods: >99.0%
2158322-33-7 / N-[2-[2-[2-[2-[4-[(Z)-1-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-oxoethoxy]ethoxy]ethyl]-4-[(3S,4S)-7-cyano-1-[(2-methoxynaphthalen-1-yl)methyl]-4-methyl-3-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-3,4-dihydro-1,5-benzodiazepine-5-carbonyl]benzamide
Basic Information
CAS
2158322-33-7
Multi CAS
No
Molecular Formula
C94H107N13O16
Molecular Weight
1674.900000
Exact Mass
1674.799229
SMILES
CC/C(=C(/C1=CC=C(C=C1)OCCN(C)C(=O)COCCOCCNC(=O)C2=CC=C(C=C2)C(=O)N3[C@H]([C@@H](C(=O)N(C4=C3C=C(C=C4)C#N)CC5=C(C=CC6=CC=CC=C65)OC)NC(=O)[C@H](C)NC)C)\C7=CC=C(C=C7)OCC8=CC=C(C=C8)NC(=O)[C@H](CCCNC(=O)N)NC(=O)[C@H](C(C)C)NC(=O)CCCCCN9C(=O)C=CC9=O)/C1=CC=CC=C1
InChI
InChI=1S/C94H107N13O16/c1-9-74(65-19-12-10-13-20-65)85(68-34-41-73(42-35-68)123-58-63-25-37-71(38-26-63)100-90(114)77(23-18-47-99-94(96)118)101-91(115)86(60(2)3)102-81(108)24-14-11-17-49-105-82(109)45-46-83(105)110)67-32-39-72(40-33-67)122-52-50-104(7)84(111)59-121-54-53-120-51-48-98-89(113)69-28-30-70(31-29-69)92(116)107-62(5)87(103-88(112)61(4)97-6)93(117)106(78-43-27-64(56-95)55-79(78)107)57-76-75-22-16-15-21-66(75)36-44-80(76)119-8/h10,12-13,15-16,19-22,25-46,55,60-62,77,86-87,97H,9,11,14,17-18,23-24,47-54,57-59H2,1-8H3,(H,98,113)(H,100,114)(H,101,115)(H,102,108)(H,103,112)(H3,96,99,118)/b85-74+/t61-,62-,77-,86-,87-/m0/s1
InChIKey
AAGUYPGVVXJDLD-GGHCKNFKSA-N
Computed Properties
Structural Parameters
Heavy atom count
123
Aromatic heavy atom count
46
Fraction Csp3
0.34
Rotatable bonds
43
H-bond acceptors
18
H-bond donors
8
Molar refractivity
467.9
TPSA
380.9
LogP / Solubility
WLOGP
10.14
MLOGP
9.1
XLogP3
10.2
Consensus LogP
9.81
Log S (ESOL)
-14.05
Class (ESOL)
Insoluble
Log S (Ali)
-20.62
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.12
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)
-5.74
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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