(3S)-3-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2R)-2-[(2S)-2-{[(2S)-1-[(2S)-2-[(2S)-2-[(2R)-2-[(2R)-2-[2-(2-aminoacetamido)acetamido]-3-sulfanylpropanamido]-3-sulfanylpropanamido]-3-hydroxypropanamido]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanamido]-3-sulfanylpropanamido]propanamido]propanamido]-3-carbamoylpropanamido]-3-carbamoylpropanamido]-4-carbamoylbutanamido]-3-{[(1S)-1-{[(1R)-1-carbamoyl-2-sulfanylethyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

ID: ALA412032

Max Phase: Preclinical

Molecular Formula: C65H97N23O24S4

Molecular Weight: 1712.90

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O

Standard InChI:  InChI=1S/C65H97N23O24S4/c1-27(75-61(108)42(24-115)86-54(101)29(3)76-64(111)44-5-4-12-88(44)65(112)38(14-31-19-71-26-73-31)83-60(107)39(21-89)84-63(110)43(25-116)87-62(109)41(23-114)77-49(95)20-72-48(94)18-66)52(99)74-28(2)53(100)79-35(15-46(68)92)58(105)81-36(16-47(69)93)57(104)78-33(10-11-45(67)91)55(102)82-37(17-50(96)97)59(106)80-34(13-30-6-8-32(90)9-7-30)56(103)85-40(22-113)51(70)98/h6-9,19,26-29,33-44,89-90,113-116H,4-5,10-18,20-25,66H2,1-3H3,(H2,67,91)(H2,68,92)(H2,69,93)(H2,70,98)(H,71,73)(H,72,94)(H,74,99)(H,75,108)(H,76,111)(H,77,95)(H,78,104)(H,79,100)(H,80,106)(H,81,105)(H,82,102)(H,83,107)(H,84,110)(H,85,103)(H,86,101)(H,87,109)(H,96,97)/t27-,28-,29-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key:  URCPIVZAKGXXGX-AOALLVCUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA412032

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1712.90

Molecular Weight (Monoisotopic): 1711.5960

AlogP: ┄

#Rotatable Bonds: ┄

Polar Surface Area: ┄

Molecular Species: ┄

HBA: ┄

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): ┄

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: ┄

CX LogD: ┄

Aromatic Rings: ┄

Heavy Atoms: ┄

QED Weighted: ┄

Np Likeness Score: ┄

References

1. Jensen AA, Frølund B, Liljefors T, Krogsgaard-Larsen P..  (2005)  Neuronal nicotinic acetylcholine receptors: structural revelations, target identifications, and therapeutic inspirations.,  48  (15): [PMID:16033252] [10.1021/jm040219e]

Source

Source(1):

• Scientific Literature