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CAS 210344-99-3 N-Acetyl-L-tryptophyl-L-α-glutamyl-L-histidyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-L-α-asparagine molecular structure lightbox
CAS RN: 210344-99-3

N-Acetyl-L-tryptophyl-L-α-glutamyl-L-histidyl-N-[2-oxo-4-(trifluoromethyl)-2H-1-benzopyran-7-yl]-L-α-asparagine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 5mg In stock Shanghai Inquiry
  • Product code: starshine_CAS210344-99-3
  • Purity/Analytical Methods: >99.0%
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210344-99-3 / (4S)-4-[[(2S)-2-acetamido-3-(1H-indol-3-yl)propanoyl]amino]-5-[[(2S)-1-[[(2S)-3-carboxy-1-oxo-1-[[2-oxo-4-(trifluoromethyl)chromen-7-yl]amino]propan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

Standard CAS: 210344-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210344-99-3
Multi CAS
No
Molecular Formula
C38H37F3N8O11
Molecular Weight
838.700000
Exact Mass
838.253389
SMILES
CC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC3=CN=CN3)C(=O)N[C@@H](CC(=O)O)C(=O)NC4=CC5=C(C=C4)C(=CC(=O)O5)C(F)(F)F
InChI
InChI=1S/C38H37F3N8O11/c1-18(50)45-27(10-19-15-43-25-5-3-2-4-22(19)25)36(58)47-26(8-9-31(51)52)34(56)48-28(11-21-16-42-17-44-21)37(59)49-29(14-32(53)54)35(57)46-20-6-7-23-24(38(39,40)41)13-33(55)60-30(23)12-20/h2-7,12-13,15-17,26-29,43H,8-11,14H2,1H3,(H,42,44)(H,45,50)(H,46,57)(H,47,58)(H,48,56)(H,49,59)(H,51,52)(H,53,54)/t26-,27-,28-,29-/m0/s1
InChIKey
NEGOLAGPKZGIKJ-DZUOILHNSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
24
Fraction Csp3
0.29
Rotatable bonds
18
H-bond acceptors
10
H-bond donors
9
Molar refractivity
202.93
TPSA
294.78

LogP / Solubility

WLOGP
1.74
MLOGP
1.61
XLogP3
0.6
Consensus LogP
1.32
Log S (ESOL)
-5.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.72
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)
-6.6

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
7

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