ID: ALA5270033

Max Phase: Preclinical

Molecular Formula: C37H31ClF3N7O7

Molecular Weight: 778.14

Representations

Canonical SMILES:  O=C1CCC(N2Cc3c(NC(=O)CCCNC(=O)c4cc(Oc5ccc(NC(=O)Nc6ccc(Cl)c(C(F)(F)F)c6)cc5)ccn4)cccc3C2=O)C(=O)N1

Standard InChI:  InChI=1S/C37H31ClF3N7O7/c38-27-11-8-21(17-26(27)37(39,40)41)45-36(54)44-20-6-9-22(10-7-20)55-23-14-16-42-29(18-23)33(51)43-15-2-5-31(49)46-28-4-1-3-24-25(28)19-48(35(24)53)30-12-13-32(50)47-34(30)52/h1,3-4,6-11,14,16-18,30H,2,5,12-13,15,19H2,(H,43,51)(H,46,49)(H2,44,45,54)(H,47,50,52)

Standard InChI Key:  QUXVBLYYHIPGDH-UHFFFAOYSA-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: 778.14

Molecular Weight (Monoisotopic): 777.1926

AlogP: 6.10

#Rotatable Bonds: 11

Polar Surface Area: 187.93

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.27

CX Basic pKa: 4.02

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 4

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: -1.03

References

1. Si R, Liu N, Wang J, Zhang Q, Li Y, Pan X, Zhang J..  (2023)  Discovery of selective platelet-derived growth factor receptor-beta (PDGFR-β) bifunctional small-molecule degraders.,  77  [PMID:36508995] [10.1016/j.bmc.2022.117115]

Source

Source(1):

• Scientific Literature