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CAS 261969-05-5 CALP3 molecular structure lightbox
CAS RN: 261969-05-5

CALP3

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Batchno.20250812 1mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS261969-05-5
  • Purity/Analytical Methods: >99.0%
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261969-05-5 / (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]hexanoic acid

Standard CAS: 261969-05-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
261969-05-5
Multi CAS
No
Molecular Formula
C44H68N10O9
Molecular Weight
881.100000
Exact Mass
880.517074
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)O)N
InChI
InChI=1S/C44H68N10O9/c1-27(2)37(47)42(60)51-31(19-11-13-21-45)40(58)53-33(23-29-15-7-5-8-16-29)39(57)48-26-36(56)54-38(28(3)4)43(61)49-25-35(55)50-34(24-30-17-9-6-10-18-30)41(59)52-32(44(62)63)20-12-14-22-46/h5-10,15-18,27-28,31-34,37-38H,11-14,19-26,45-47H2,1-4H3,(H,48,57)(H,49,61)(H,50,55)(H,51,60)(H,52,59)(H,53,58)(H,54,56)(H,62,63)/t31-,32-,33-,34-,37-,38-/m0/s1
InChIKey
OBMFGXCPBIYSPH-FFIZALLVSA-N

Computed Properties

Structural Parameters

Heavy atom count
63
Aromatic heavy atom count
12
Fraction Csp3
0.55
Rotatable bonds
29
H-bond acceptors
11
H-bond donors
11
Molar refractivity
237.06
TPSA
319.06

LogP / Solubility

WLOGP
-0.89
MLOGP
-0.7
XLogP3
-1.4
Consensus LogP
-1
Log S (ESOL)
-2.97
Class (ESOL)
Moderately soluble
Log S (Ali)
-6.14
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.13
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)
-8.73

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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