3-[[(2S)-3-[(2S)-2-[[(1R)-4-fluoroindan-1-yl]carbamoyl]pyrrolidin-1-yl]-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-propyl]carbamoyl]-4-methoxy-benzenesulfonyl fluoride

ID: ALA5191180

PubChem CID: 168285264

Max Phase: Preclinical

Molecular Formula: C29H35F2N5O7S

Molecular Weight: 635.69

Names and Identifiers

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2c(F)cccc21

Standard InChI:  InChI=1S/C29H35F2N5O7S/c1-16(32-2)26(37)35-23(15-33-27(38)20-14-17(44(31,41)42)9-12-25(20)43-3)29(40)36-13-5-8-24(36)28(39)34-22-11-10-18-19(22)6-4-7-21(18)30/h4,6-7,9,12,14,16,22-24,32H,5,8,10-11,13,15H2,1-3H3,(H,33,38)(H,34,39)(H,35,37)/t16-,22+,23-,24-/m0/s1

Standard InChI Key:  LXHMLZUEZVWXML-ZFIFVKQDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5191180

   ---

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: 635.69

Molecular Weight (Monoisotopic): 635.2225

AlogP: 1.11

#Rotatable Bonds: 11

Polar Surface Area: 163.01

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.48

CX Basic pKa: 8.60

CX LogP: 0.90

CX LogD: -0.32

Aromatic Rings: 2

Heavy Atoms: 44

QED Weighted: 0.27

Np Likeness Score: -0.71

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