5-((8-chloro-9-(3-methylpyridin-4-yl)-5-oxo-5,6-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-2-yl)methylcarbamoyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid

ID: ALA4848599

PubChem CID: 164611058

Max Phase: Preclinical

Molecular Formula: C37H23ClN6O7

Molecular Weight: 699.08

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cnccc1-c1cc2c(cc1Cl)[nH]c(=O)n1nc(CNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nc21

Standard InChI:  InChI=1S/C37H23ClN6O7/c1-17-15-39-9-8-21(17)25-13-27-29(14-28(25)38)41-37(50)44-34(27)42-32(43-44)16-40-35(47)18-2-5-22(26(10-18)36(48)49)33-23-6-3-19(45)11-30(23)51-31-12-20(46)4-7-24(31)33/h2-15,45H,16H2,1H3,(H,40,47)(H,41,50)(H,48,49)

Standard InChI Key:  OEIVDMIUXUREQM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4848599

   ---

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: 699.08

Molecular Weight (Monoisotopic): 698.1317

AlogP: 5.81

#Rotatable Bonds: 6

Polar Surface Area: 192.78

Molecular Species: ACID

HBA: 10

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.54

CX Basic pKa: 5.19

CX LogP: 4.20

CX LogD: 1.24

Aromatic Rings: 6

Heavy Atoms: 51

QED Weighted: 0.15

Np Likeness Score: -0.44

References

1. Rietz TA, Teuscher KB, Mills JJ, Gogliotti RD, Lepovitz LT, Scaggs WR, Yoshida K, Luong K, Lee T, Fesik SW..  (2021)  Fragment-Based Discovery of Small Molecules Bound to T-Cell Immunoglobulin and Mucin Domain-Containing Molecule 3 (TIM-3).,  64  (19.0): [PMID:34597046] [10.1021/acs.jmedchem.1c01336]

Source

Source(1):

• Scientific Literature