NA

ID: ALA4849357

PubChem CID: 155294431

Max Phase: Preclinical

Molecular Formula: C32H34N6O4S

Molecular Weight: 598.73

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1Cc2cccc(c2)OCC/C=C/CCOc2cccc(c2)CC(=O)Nc2nnc(s2)CCCCc2ccc(nn2)N1

Standard InChI:  InChI=1S/C32H34N6O4S/c39-29-21-23-9-7-12-26(19-23)41-17-5-1-2-6-18-42-27-13-8-10-24(20-27)22-30(40)34-32-38-37-31(43-32)14-4-3-11-25-15-16-28(33-29)36-35-25/h1-2,7-10,12-13,15-16,19-20H,3-6,11,14,17-18,21-22H2,(H,33,36,39)(H,34,38,40)/b2-1+

Standard InChI Key:  IFQQSJCIINHYQE-OWOJBTEDSA-N

Molfile:  

 
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  1 36  1  0
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 42 43  1  0
 43 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4849357

   ---

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: 598.73

Molecular Weight (Monoisotopic): 598.2362

AlogP: 5.36

#Rotatable Bonds: ┄

Polar Surface Area: 128.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: 1.89

CX LogP: 4.76

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.26

Np Likeness Score: 0.59

References

1. Xu X, Wang J, Wang M, Yuan X, Li L, Zhang C, Huang H, Jing T, Wang C, Tong C, Zhou L, Meng Y, Xu P, Kou J, Qiu Z, Li Z, Bian J..  (2021)  Structure-Enabled Discovery of Novel Macrocyclic Inhibitors Targeting Glutaminase 1 Allosteric Binding Site.,  64  (8.0): [PMID:33792311] [10.1021/acs.jmedchem.0c02044]

Source

Source(1):

• Scientific Literature