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CAS 1810710-59-8 PCTR1 molecular structure lightbox
CAS RN: 1810710-59-8

PCTR1

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Batchno.20250325 10μg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1810710-59-8
  • Purity/Analytical Methods: >99.0%
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1810710-59-8 / (4Z,7Z,10Z,12E,14E,16R,17S,19Z)-16-[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-17-hydroxydocosa-4,7,10,12,14,19-hexaenoic acid

Standard CAS: 1810710-59-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1810710-59-8
Multi CAS
No
Molecular Formula
C32H47N3O9S
Molecular Weight
649.800000
Exact Mass
649.303301
SMILES
CC/C=C\C[C@@H]([C@@H](/C=C/C=C/C=C\C/C=C\C/C=C\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)O
InChI
InChI=1S/C32H47N3O9S/c1-2-3-14-17-26(36)27(18-15-12-10-8-6-4-5-7-9-11-13-16-19-29(38)39)45-23-25(31(42)34-22-30(40)41)35-28(37)21-20-24(33)32(43)44/h3,5-8,10-15,18,24-27,36H,2,4,9,16-17,19-23,33H2,1H3,(H,34,42)(H,35,37)(H,38,39)(H,40,41)(H,43,44)/b7-5-,8-6-,12-10+,13-11-,14-3-,18-15+/t24-,25-,26-,27+/m0/s1
InChIKey
RYALZZFZNGJXAF-BQBCQESNSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Fraction Csp3
0.47
Rotatable bonds
25
H-bond acceptors
8
H-bond donors
7
Molar refractivity
175.53
TPSA
216.35

LogP / Solubility

WLOGP
3.11
MLOGP
2.79
XLogP3
0.5
Consensus LogP
2.13
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.13
Class (Ali)
Insoluble
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-4.48

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
6

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