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CAS 1176306-10-7 Alamandine molecular structure lightbox
CAS RN: 1176306-10-7

Alamandine

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  • Product code: starshine_CAS1176306-10-7
  • Purity/Analytical Methods: >99.0%
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1176306-10-7 / (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid

alamandine | Ala-Arg-Val-Tyr-Ile-His-Pro | RefChem:110475

Standard CAS: 1176306-10-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1176306-10-7
Multi CAS
Yes
Molecular Formula
C40H62N12O9
Molecular Weight
855.000000
Exact Mass
854.476272
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N
InChI
InChI=1S/C40H62N12O9/c1-6-22(4)32(37(58)49-29(18-25-19-44-20-46-25)38(59)52-16-8-10-30(52)39(60)61)51-35(56)28(17-24-11-13-26(53)14-12-24)48-36(57)31(21(2)3)50-34(55)27(47-33(54)23(5)41)9-7-15-45-40(42)43/h11-14,19-23,27-32,53H,6-10,15-18,41H2,1-5H3,(H,44,46)(H,47,54)(H,48,57)(H,49,58)(H,50,55)(H,51,56)(H,60,61)(H4,42,43,45)/t22-,23-,27-,28-,29-,30-,31-,32-/m0/s1
InChIKey
QVMYBFKDLPBYSO-GIGALADGSA-N
Synonyms
alamandine Ala-Arg-Val-Tyr-Ile-His-Pro RefChem:110475 (2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carboxylic acid L-Alanyl-L-arginyl-L-valyl-L-tyrosyl-L-isoleucyl-L-histidyl-L-proline

Computed Properties

Structural Parameters

Heavy atom count
61
Aromatic heavy atom count
11
Fraction Csp3
0.57
Rotatable bonds
23
H-bond acceptors
11
H-bond donors
11
Molar refractivity
223.98
TPSA
342.44

LogP / Solubility

WLOGP
-1.5
MLOGP
-1.24
XLogP3
-2.1
Consensus LogP
-1.61
Log S (ESOL)
-2.81
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.49
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.74
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)
-9

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
8

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