3-[[(2S)-3-[(2S)-2-[[(1R)-indan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonic acid

ID: ALA5195146

PubChem CID: 168285430

Max Phase: Preclinical

Molecular Formula: C29H37N5O8S

Molecular Weight: 615.71

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)O)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21

Standard InChI:  InChI=1S/C29H37N5O8S/c1-17(30-2)26(35)33-23(16-31-27(36)21-15-19(43(39,40)41)11-13-25(21)42-3)29(38)34-14-6-9-24(34)28(37)32-22-12-10-18-7-4-5-8-20(18)22/h4-5,7-8,11,13,15,17,22-24,30H,6,9-10,12,14,16H2,1-3H3,(H,31,36)(H,32,37)(H,33,35)(H,39,40,41)/t17-,22+,23-,24-/m0/s1

Standard InChI Key:  LWGDXGIKDSEBGF-JDGBCZCZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5195146

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 615.71

Molecular Weight (Monoisotopic): 615.2363

AlogP: 0.56

#Rotatable Bonds: 11

Polar Surface Area: 183.24

Molecular Species: ZWITTERION

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 13

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -2.39

CX Basic pKa: 8.60

CX LogP: -0.94

CX LogD: -0.96

Aromatic Rings: 2

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -0.73

References

1. Udompholkul P, Baggio C, Gambini L, Alboreggia G, Pellecchia M..  (2021)  Lysine Covalent Antagonists of Melanoma Inhibitors of Apoptosis Protein.,  64  (21.0): [PMID:34705456] [10.1021/acs.jmedchem.1c01459]

Source

Source(1):

• Scientific Literature