3-(1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)cyclopropanecarboxamido)-4-methyl-N-phenylbenzamide

ID: ALA4538140

PubChem CID: 155548916

Max Phase: Preclinical

Molecular Formula: C24H21N5O2

Molecular Weight: 411.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccccc2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1

Standard InChI:  InChI=1S/C24H21N5O2/c1-15-7-8-16(22(30)28-17-5-3-2-4-6-17)13-19(15)29-23(31)24(10-11-24)20-18-9-12-25-21(18)27-14-26-20/h2-9,12-14H,10-11H2,1H3,(H,28,30)(H,29,31)(H,25,26,27)

Standard InChI Key:  SHIWIQYWTPQUEN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.6352  -10.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1228  -11.9100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3420   -8.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456   -9.6164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7547   -9.2102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8732   -9.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8701  -10.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5825   -9.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2886   -9.6342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816  -10.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9869  -10.8624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6971  -10.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9918   -9.2275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4538140

   ---

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: 411.47

Molecular Weight (Monoisotopic): 411.1695

AlogP: 4.19

#Rotatable Bonds: 5

Polar Surface Area: 99.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 4.14

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.27

References

1. Wang L, Zhang Y, Zhang Q, Zhu G, Zhang Z, Duan C, Lu T, Tang W..  (2019)  Discovery of potent Pan-Raf inhibitors with increased solubility to overcome drug resistance.,  163  [PMID:30529543] [10.1016/j.ejmech.2018.11.033]

Source

Source(1):

• Scientific Literature