ID: ALA1236726

Max Phase: Preclinical

Molecular Formula: C35H38Cl2N6O

Molecular Weight: 629.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CCCN(C)[C@H]1CCN(C(=O)c2[nH]c3cc(Cl)ccc3c2-c2c(-c3ccccc3)ncn2Cc2ccc(Cl)cc2)C1

Standard InChI:  InChI=1S/C35H38Cl2N6O/c1-40(2)17-7-18-41(3)28-16-19-42(22-28)35(44)33-31(29-15-14-27(37)20-30(29)39-33)34-32(25-8-5-4-6-9-25)38-23-43(34)21-24-10-12-26(36)13-11-24/h4-6,8-15,20,23,28,39H,7,16-19,21-22H2,1-3H3/t28-/m0/s1

Standard InChI Key:  LWWQYOWAPGRPRH-NDEPHWFRSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 629.64

Molecular Weight (Monoisotopic): 628.2484

AlogP: 7.15

#Rotatable Bonds: 10

Polar Surface Area: 60.40

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.30

CX Basic pKa: 9.53

CX LogP: 5.97

CX LogD: 3.71

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.18

Np Likeness Score: -1.31

References

1. Khoury K, Popowicz GM, Holak TA, Dömling A..  (2011)  The p53-MDM2/MDMX axis - A chemotype perspective.,  2  (4): [PMID:24466404] [10.1039/c0md00248h]

2. Guo W, Wisniewski JA, Ji H..  (2014)  Hot spot-based design of small-molecule inhibitors for protein-protein interactions.,  24  (11): [PMID:24751445] [10.1016/j.bmcl.2014.03.095]

3. Macchiarulo A, Giacche N, Carotti A, Moretti F, Pellicciari R.  (2011)  Expanding the horizon of chemotherapeutic targets: From MDM2 to MDMX (MDM4),  2  (6): [10.1039/C0MD00238K]

4. Liu Y, Wang X, Wang G, Yang Y, Yuan Y, Ouyang L..  (2019)  The past, present and future of potential small-molecule drugs targeting p53-MDM2/MDMX for cancer therapy.,  176  [PMID:31100649] [10.1016/j.ejmech.2019.05.018]

5. 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