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CAS 1447799-33-8 Reltecimod molecular structure lightbox
CAS RN: 1447799-33-8

Reltecimod

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2 package records0 with current stock1 grade group
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Batchno.20260629 10mg Out of stock Inquiry
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  • Product code: starshine_CAS1447799-33-8
  • Purity/Analytical Methods: >99.0%
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1447799-33-8 / (3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-[[(1R)-1-carboxyethyl]amino]-4-oxobutanoic acid

Standard CAS: 1447799-33-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1447799-33-8
Multi CAS
No
Molecular Formula
C46H72N10O15S
Molecular Weight
1037.200000
Exact Mass
1036.489933
SMILES
C[C@H](C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C)C(=O)O)N
InChI
InChI=1S/C46H72N10O15S/c1-22(2)18-30(52-39(63)29(15-17-72-8)50-43(67)34-10-9-16-56(34)45(69)33(21-57)54-37(61)24(5)47)42(66)55-36(23(3)4)44(68)48-25(6)38(62)51-31(19-27-11-13-28(58)14-12-27)41(65)53-32(20-35(59)60)40(64)49-26(7)46(70)71/h11-14,22-26,29-34,36,57-58H,9-10,15-21,47H2,1-8H3,(H,48,68)(H,49,64)(H,50,67)(H,51,62)(H,52,63)(H,53,65)(H,54,61)(H,55,66)(H,59,60)(H,70,71)/t24-,25+,26-,29+,30+,31+,32+,33+,34+,36+/m1/s1
InChIKey
VRNHFZYMPDKTBS-WYUJEMNCSA-N

Computed Properties

Structural Parameters

Heavy atom count
72
Aromatic heavy atom count
6
Fraction Csp3
0.63
Rotatable bonds
29
H-bond acceptors
15
H-bond donors
13
Molar refractivity
261.26
TPSA
394.19

LogP / Solubility

WLOGP
-2.8
MLOGP
-2.37
XLogP3
-2.7
Consensus LogP
-2.62
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.56
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)
-11.04

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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