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CAS 849024-68-6 UFP-101 molecular structure lightbox
CAS RN: 849024-68-6

UFP-101

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Batchno.20250628 5mg / 25mg / 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS849024-68-6
  • Purity/Analytical Methods: >99.0%
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849024-68-6 / (2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[2-(benzylamino)acetyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]pentanediamide

Standard CAS: 849024-68-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
849024-68-6
Multi CAS
Yes
Molecular Formula
C82H138N32O21
Molecular Weight
1908.200000
Exact Mass
1907.071430
InChI
InChI=1S/C82H138N32O21/c1-45(102-64(121)43-101-79(135)66(47(3)116)114-77(133)57(37-48-19-6-4-7-20-48)104-65(122)42-100-63(120)41-99-62(119)40-95-39-49-21-8-5-9-22-49)68(124)106-54(26-16-34-96-80(89)90)71(127)110-53(25-12-15-33-85)75(131)113-59(44-115)78(134)103-46(2)69(125)107-55(27-17-35-97-81(91)92)72(128)108-51(23-10-13-31-83)70(126)111-56(28-18-36-98-82(93)94)73(129)109-52(24-11-14-32-84)74(130)112-58(38-61(87)118)76(132)105-50(67(88)123)29-30-60(86)117/h4-9,19-22,45-47,50-59,66,95,115-116H,10-18,23-44,83-85H2,1-3H3,(H2,86,117)(H2,87,118)(H2,88,123)(H,99,119)(H,100,120)(H,101,135)(H,102,121)(H,103,134)(H,104,122)(H,105,132)(H,106,124)(H,107,125)(H,108,128)(H,109,129)(H,110,127)(H,111,126)(H,112,130)(H,113,131)(H,114,133)(H4,89,90,96)(H4,91,92,97)(H4,93,94,98)/t45-,46-,47+,50-,51-,52-,53-,54-,55-,56-,57-,58-,59-,66-/m0/s1
InChIKey
DOLKPWDXAQZKNJ-LGCGZHPXSA-N

Computed Properties

Structural Parameters

Heavy atom count
135
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
69
H-bond acceptors
28
H-bond donors
34
Molar refractivity
490.14
TPSA
911.12

LogP / Solubility

WLOGP
-13.11
MLOGP
-11.34
XLogP3
-11
Consensus LogP
-11.82
Log S (ESOL)
1.08
Class (ESOL)
Highly soluble
Log S (Ali)
-5.74
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-9.46
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)
-23.67

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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