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CAS 782485-03-4 [Orn5]-URP molecular structure lightbox
CAS RN: 782485-03-4

[Orn5]-URP

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Batchno.20251126 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS782485-03-4
  • Purity/Analytical Methods: >99.0%
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782485-03-4 / (2S)-2-[[(4R,7S,10S,13S,16S,19R)-19-[[(2S)-2-aminopropanoyl]amino]-10-(3-aminopropyl)-16-benzyl-7-[(4-hydroxyphenyl)methyl]-13-(1H-indol-3-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]amino]-3-methylbutanoic acid

Standard CAS: 782485-03-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
782485-03-4
Multi CAS
Yes
Molecular Formula
C48H62N10O10S2
Molecular Weight
1003.200000
Exact Mass
1002.409181
InChI
InChI=1S/C48H62N10O10S2/c1-26(2)40(48(67)68)58-47(66)39-25-70-69-24-38(56-41(60)27(3)50)46(65)54-35(20-28-10-5-4-6-11-28)43(62)55-37(22-30-23-51-33-13-8-7-12-32(30)33)45(64)52-34(14-9-19-49)42(61)53-36(44(63)57-39)21-29-15-17-31(59)18-16-29/h4-8,10-13,15-18,23,26-27,34-40,51,59H,9,14,19-22,24-25,49-50H2,1-3H3,(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,60)(H,57,63)(H,58,66)(H,67,68)/t27-,34-,35-,36-,37-,38-,39-,40-/m0/s1
InChIKey
BPLKRLYKWHXTMO-LSKWFVNGSA-N

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
21
Fraction Csp3
0.42
Rotatable bonds
15
H-bond acceptors
13
H-bond donors
12
Molar refractivity
266.8
TPSA
329.06

LogP / Solubility

WLOGP
0.52
MLOGP
0.55
XLogP3
-0.1
Consensus LogP
0.32
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.16
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.41
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)
-8.47

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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