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CAS 261969-04-4 CALP2 molecular structure lightbox
CAS RN: 261969-04-4

CALP2

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  • Product code: starshine_CAS261969-04-4
  • Purity/Analytical Methods: >99.0%
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261969-04-4 / (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid

Standard CAS: 261969-04-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261969-04-4
Multi CAS
No
Molecular Formula
C68H104N14O13S
Molecular Weight
1357.700000
Exact Mass
1356.762801
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)O)N
InChI
InChI=1S/C68H104N14O13S/c1-40(2)55(71)64(90)76-47(29-19-21-32-69)60(86)78-50(35-44-23-13-10-14-24-44)59(85)72-39-54(84)80-56(41(3)4)65(91)73-38-53(83)74-51(36-45-25-15-11-16-26-45)63(89)75-48(30-20-22-33-70)61(87)81-57(42(5)6)66(92)77-49(31-34-96-9)62(88)82-58(43(7)8)67(93)79-52(68(94)95)37-46-27-17-12-18-28-46/h10-18,23-28,40-43,47-52,55-58H,19-22,29-39,69-71H2,1-9H3,(H,72,85)(H,73,91)(H,74,83)(H,75,89)(H,76,90)(H,77,92)(H,78,86)(H,79,93)(H,80,84)(H,81,87)(H,82,88)(H,94,95)/t47-,48-,49-,50-,51-,52-,55-,56-,57-,58-/m0/s1
InChIKey
ODWOEJYNFFTQOH-IVGXUUFVSA-N

Computed Properties

Structural Parameters

Heavy atom count
96
Aromatic heavy atom count
18
Fraction Csp3
0.56
Rotatable bonds
44
H-bond acceptors
16
H-bond donors
15
Molar refractivity
367.61
TPSA
435.46

LogP / Solubility

WLOGP
0.36
MLOGP
0.45
XLogP3
2.2
Consensus LogP
1
Log S (ESOL)
-5.72
Class (ESOL)
Slightly soluble
Log S (Ali)
-10.95
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.06
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)
-10.75

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
9

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