1-(4-chloro-3-(trifluoromethyl)phenyl)-3-(5-(1-methyl-1H-pyrazol-4-yl)-2,3,4,9-tetrahydro-1H-carbazol-3-yl)urea

ID: ALA4435851

Chembl Id: CHEMBL4435851

PubChem CID: 139600306

Max Phase: Preclinical

Molecular Formula: C24H21ClF3N5O

Molecular Weight: 487.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2cccc3[nH]c4c(c23)CC(NC(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)CC4)cn1

Standard InChI:  InChI=1S/C24H21ClF3N5O/c1-33-12-13(11-29-33)16-3-2-4-21-22(16)17-9-14(6-8-20(17)32-21)30-23(34)31-15-5-7-19(25)18(10-15)24(26,27)28/h2-5,7,10-12,14,32H,6,8-9H2,1H3,(H2,30,31,34)

Standard InChI Key:  RTILPKXOEYEQSE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435851

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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: 487.91

Molecular Weight (Monoisotopic): 487.1387

AlogP: 5.92

#Rotatable Bonds: 3

Polar Surface Area: 74.74

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.32

CX Basic pKa: 1.81

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.79

References

1. Pei H, Qin J, Wang F, Tan B, Zhao Z, Peng Y, Yu F, Li E, Liu M, Zhang R, Liu B, Du B, Chen Y..  (2019)  Discovery of potent ureido tetrahydrocarbazole derivatives for cancer treatments through targeting tumor-associated macrophages.,  183  [PMID:31605873] [10.1016/j.ejmech.2019.111741]

Source

Source(1):

• Scientific Literature