ID: ALA5281068

Max Phase: Preclinical

Molecular Formula: C42H46ClF3N8O5

Molecular Weight: 835.33

Representations

Canonical SMILES:  CN1C(=O)CCC(N2C(=O)c3cccc(NCCCCCCCCNC(=O)N4CC[C@H](NC5=Nc6cc(F)ccc6N(CC(F)F)c6ccc(Cl)cc65)C4)c3C2=O)C1=O

Standard InChI:  InChI=1S/C42H46ClF3N8O5/c1-51-36(55)16-15-34(40(51)57)54-39(56)28-9-8-10-30(37(28)41(54)58)47-18-6-4-2-3-5-7-19-48-42(59)52-20-17-27(23-52)49-38-29-21-25(43)11-13-32(29)53(24-35(45)46)33-14-12-26(44)22-31(33)50-38/h8-14,21-22,27,34-35,47H,2-7,15-20,23-24H2,1H3,(H,48,59)(H,49,50)/t27-,34?/m0/s1

Standard InChI Key:  OVDZJCVNJNGVFD-DVRVPOOOSA-N

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

Properties

Molecular Weight: 835.33

Molecular Weight (Monoisotopic): 834.3232

AlogP: 6.84

#Rotatable Bonds: 14

Polar Surface Area: 146.76

Molecular Species: NEUTRAL

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 12.91

CX Basic pKa: 4.28

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 59

QED Weighted: 0.12

Np Likeness Score: -1.15

References

1. Chow HY, Karchugina S, Groendyke BJ, Toenjes S, Hatcher J, Donovan KA, Fischer ES, Abalakov G, Faezov B, Dunbrack R, Gray NS, Chernoff J..  (2022)  Development and Utility of a PAK1-Selective Degrader.,  65  (23.0): [PMID:36416208] [10.1021/acs.jmedchem.2c00756]

2. Chow HY, Karchugina S, Groendyke BJ, Toenjes S, Hatcher J, Donovan KA, Fischer ES, Abalakov G, Faezov B, Dunbrack R, Gray NS, Chernoff J..  (2022)  Development and Utility of a PAK1-Selective Degrader.,  65  (23.0): [PMID:36416208] [10.1021/acs.jmedchem.2c00756]

Source

Source(1):

• Scientific Literature