(S)-3-((S)-1-((R)-2-((S)-4-amino-2-(2-((S)-1-((S)-2-((R)-2-amino-3-mercaptopropanamido)-3-phenylpropanoyl)pyrrolidine-2-carboxamido)acetamido)-4-oxobutanamido)-3-mercaptopropanoyl)pyrrolidine-2-carboxamido)-4-((S)-1-amino-3-hydroxy-1-oxopropan-2-ylamino)-4-oxobutanoic acid

ID: ALA4763929

PubChem CID: 162661562

Max Phase: Preclinical

Molecular Formula: C38H55N11O13S2

Molecular Weight: 938.06

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)C[C@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(N)=O

Standard InChI:  InChI=1S/C38H55N11O13S2/c39-20(17-63)32(56)45-23(12-19-6-2-1-3-7-19)37(61)48-10-4-8-26(48)35(59)42-15-29(52)43-21(13-28(40)51)33(57)47-25(18-64)38(62)49-11-5-9-27(49)36(60)44-22(14-30(53)54)34(58)46-24(16-50)31(41)55/h1-3,6-7,20-27,50,63-64H,4-5,8-18,39H2,(H2,40,51)(H2,41,55)(H,42,59)(H,43,52)(H,44,60)(H,45,56)(H,46,58)(H,47,57)(H,53,54)/t20-,21-,22-,23-,24-,25-,26-,27-/m0/s1

Standard InChI Key:  VPHSDPRMROWNQI-APGJSSKUSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763929

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 938.06

Molecular Weight (Monoisotopic): 937.3422

AlogP: -6.23

#Rotatable Bonds: 24

Polar Surface Area: 384.95

Molecular Species: ACID

HBA: 15

HBD: 13

#RO5 Violations: 3

HBA (Lipinski): 24

HBD (Lipinski): 14

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.96

CX Basic pKa: 7.78

CX LogP: -9.35

CX LogD: -9.48

Aromatic Rings: 1

Heavy Atoms: 64

QED Weighted: 0.04

Np Likeness Score: -0.09

References

1. Turner, Ashlin, Kaas, Quentin, Craik, David J..  (2020)  Hormone-like conopeptides - new tools for pharmaceutical design,  11  (11): [PMID:34095838] [10.1039/d0md00173b]

Source

Source(1):

• Scientific Literature