[email protected]
CAS 190436-05-6 H-ASP-ALA-GLU-PHE-ARG-HIS-ASP-SER-GLY-TYR-GLU-OH molecular structure lightbox
CAS RN: 190436-05-6

H-ASP-ALA-GLU-PHE-ARG-HIS-ASP-SER-GLY-TYR-GLU-OH

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251127 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS190436-05-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

190436-05-6 / (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

Standard CAS: 190436-05-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
190436-05-6
Multi CAS
No
Molecular Formula
C56H76N16O22
Molecular Weight
1325.300000
Exact Mass
1324.532008
SMILES
C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C56H76N16O22/c1-27(64-47(85)32(57)21-44(80)81)46(84)66-34(13-15-42(76)77)50(88)69-37(18-28-6-3-2-4-7-28)52(90)67-33(8-5-17-61-56(58)59)49(87)70-38(20-30-23-60-26-63-30)53(91)71-39(22-45(82)83)54(92)72-40(25-73)48(86)62-24-41(75)65-36(19-29-9-11-31(74)12-10-29)51(89)68-35(55(93)94)14-16-43(78)79/h2-4,6-7,9-12,23,26-27,32-40,73-74H,5,8,13-22,24-25,57H2,1H3,(H,60,63)(H,62,86)(H,64,85)(H,65,75)(H,66,84)(H,67,90)(H,68,89)(H,69,88)(H,70,87)(H,71,91)(H,72,92)(H,76,77)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H4,58,59,61)/t27-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
AGNCCPVJIGFHDN-BVISTOLDSA-N

Computed Properties

Structural Parameters

Heavy atom count
94
Aromatic heavy atom count
17
Fraction Csp3
0.45
Rotatable bonds
42
H-bond acceptors
20
H-bond donors
21
Molar refractivity
321.16
TPSA
637.06

LogP / Solubility

WLOGP
-7.22
MLOGP
-6.22
XLogP3
-8.4
Consensus LogP
-7.28
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-5.21
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-7.32
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)
-15.93

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
9

Customers Also Viewed

Get In Touch

Contact Us