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CAS 253141-50-3 TAT (48 – 57) molecular structure lightbox
CAS RN: 253141-50-3

TAT (48 – 57)

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250606 1mg / 5mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS253141-50-3
  • Purity/Analytical Methods: >99.0%
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253141-50-3 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid

Standard CAS: 253141-50-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
253141-50-3
Multi CAS
No
Molecular Formula
C55H109N31O12
Molecular Weight
1396.700000
Exact Mass
1395.887198
SMILES
C(CCN)C[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN
InChI
InChI=1S/C55H109N31O12/c56-21-3-1-11-31(79-41(89)30(78-40(88)29-58)13-5-23-72-50(60)61)42(90)80-32(12-2-4-22-57)43(91)81-33(14-6-24-73-51(62)63)44(92)82-35(16-8-26-75-53(66)67)46(94)85-37(19-20-39(59)87)48(96)84-34(15-7-25-74-52(64)65)45(93)83-36(17-9-27-76-54(68)69)47(95)86-38(49(97)98)18-10-28-77-55(70)71/h30-38H,1-29,56-58H2,(H2,59,87)(H,78,88)(H,79,89)(H,80,90)(H,81,91)(H,82,92)(H,83,93)(H,84,96)(H,85,94)(H,86,95)(H,97,98)(H4,60,61,72)(H4,62,63,73)(H4,64,65,74)(H4,66,67,75)(H4,68,69,76)(H4,70,71,77)
InChIKey
AJFGTSYBZVRLJD-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
98
Fraction Csp3
0.69
Rotatable bonds
54
H-bond acceptors
20
H-bond donors
26
Molar refractivity
367.77
TPSA
806.75

LogP / Solubility

WLOGP
-11.76
MLOGP
-10.21
XLogP3
-14.5
Consensus LogP
-12.16
Log S (ESOL)
2.47
Class (ESOL)
Highly soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-5.46
Class (SILICOS-IT)
Slightly soluble

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)
-19.59

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
8.5

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