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CAS 835872-35-0 AT-1002 molecular structure lightbox
CAS RN: 835872-35-0

AT-1002

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4 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250424 100mg In stock Shanghai Inquiry
Batchno.20250617 250mg In stock Shanghai Inquiry
Batchno.20250107 50mg In stock Shanghai Inquiry
Batchno.20251229 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS835872-35-0
  • Purity/Analytical Methods: >99.0%
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835872-35-0 / (2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

Standard CAS: 835872-35-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
835872-35-0
Multi CAS
Yes
Molecular Formula
C32H53N9O7S
Molecular Weight
707.900000
Exact Mass
707.378866
InChI
InChI=1S/C32H53N9O7S/c1-5-19(4)26(41-29(45)24(17-49)40-27(43)21(33)15-20-10-7-6-8-11-20)30(46)37-16-25(42)38-22(12-9-13-36-32(34)35)28(44)39-23(31(47)48)14-18(2)3/h6-8,10-11,18-19,21-24,26,49H,5,9,12-17,33H2,1-4H3,(H,37,46)(H,38,42)(H,39,44)(H,40,43)(H,41,45)(H,47,48)(H4,34,35,36)/t19-,21-,22-,23-,24-,26-/m0/s1
InChIKey
LADIUXCZKYKVRR-PSEZLDIXSA-N

Computed Properties

Structural Parameters

Heavy atom count
49
Aromatic heavy atom count
6
Fraction Csp3
0.59
Rotatable bonds
22
H-bond acceptors
9
H-bond donors
10
Molar refractivity
189.16
TPSA
273.22

LogP / Solubility

WLOGP
-1.23
MLOGP
-1.02
XLogP3
-2.9
Consensus LogP
-1.72
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-4.48
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.88
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)
-7.91

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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