N-(2-amino-2-oxo-ethyl)-7-[3-(2,4-dichlorophenyl)propyl]-4-(dimethylamino)-2-[2-(1H-indol-3-yl)ethylamino]-N-isopropyl-pyrrolo[2,3-d]pyrimidine-6-carboxamide

ID: ALA5271133

Chembl Id: CHEMBL5271133

Max Phase: Preclinical

Molecular Formula: C33H38Cl2N8O2

Molecular Weight: 649.63

Names and Identifiers

Canonical SMILES:  CC(C)N(CC(N)=O)C(=O)c1cc2c(N(C)C)nc(NCCc3c[nH]c4ccccc34)nc2n1CCCc1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C33H38Cl2N8O2/c1-20(2)43(19-29(36)44)32(45)28-17-25-30(41(3)4)39-33(37-14-13-22-18-38-27-10-6-5-9-24(22)27)40-31(25)42(28)15-7-8-21-11-12-23(34)16-26(21)35/h5-6,9-12,16-18,20,38H,7-8,13-15,19H2,1-4H3,(H2,36,44)(H,37,39,40)

Standard InChI Key:  DGYXXVVLRDGURB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271133

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 649.63

Molecular Weight (Monoisotopic): 648.2495

AlogP: 5.91

#Rotatable Bonds: 13

Polar Surface Area: 125.17

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: 6.03

CX LogD: 5.70

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -1.41

References

1. Zhang S, Lou J, Li Y, Zhou F, Yan Z, Lyu X, Zhao Y..  (2021)  Recent Progress and Clinical Development of Inhibitors that Block MDM4/p53 Protein-Protein Interactions.,  64  (15.0): [PMID:34286973] [10.1021/acs.jmedchem.1c00940]

Source

Source(1):

• Scientific Literature