KW-2450

ID: ALA5283463

Max Phase: Phase

Molecular Formula: C35H37N5O6S2

Molecular Weight: 515.64

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Kw-2450 | KW-2450

Canonical SMILES:  Cc1ccc(S(=O)(=O)O)cc1.Cc1ccsc1C(=O)Nc1cc(CN2CCN(C(=O)CO)CC2)ccc1/C=C/c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C28H29N5O3S.C7H8O3S/c1-19-10-15-37-27(19)28(36)29-25-16-20(17-32-11-13-33(14-12-32)26(35)18-34)6-7-21(25)8-9-24-22-4-2-3-5-23(22)30-31-24;1-6-2-4-7(5-3-6)11(8,9)10/h2-10,15-16,34H,11-14,17-18H2,1H3,(H,29,36)(H,30,31);2-5H,1H3,(H,8,9,10)/b9-8+;

Standard InChI Key:  SIJKXSMUXNJNQM-HRNDJLQDSA-N

Molfile:  

     RDKit          2D

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  2  1  2  0
  3  2  1  0
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 37 43  1  0
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 45 46  2  0
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 47 22  1  0
 44 48  1  0
M  END

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 515.64

Molecular Weight (Monoisotopic): 515.1991

AlogP: 3.99

#Rotatable Bonds: 7

Polar Surface Area: 101.56

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.42

CX Basic pKa: 6.25

CX LogP: 3.59

CX LogD: 3.56

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.35

Np Likeness Score: -1.43

References

1. Unpublished dataset, 

2. Liao M, Zhang J, Wang G, Wang L, Liu J, Ouyang L, Liu B..  (2021)  Small-Molecule Drug Discovery in Triple Negative Breast Cancer: Current Situation and Future Directions.,  64  (5.0): [PMID:33650861] [10.1021/acs.jmedchem.0c01180]

Source

Source(2):

• Scientific Literature
• Clinical Candidates