ID: ALA5274108

Max Phase: Preclinical

Molecular Formula: C26H30F3N5O2

Molecular Weight: 501.55

Representations

Canonical SMILES:  COc1cc2nc(C)nc(NC(C)c3cc(N)cc(C(F)(F)F)c3)c2cc1C1CCN(C(C)=O)CC1

Standard InChI:  InChI=1S/C26H30F3N5O2/c1-14(18-9-19(26(27,28)29)11-20(30)10-18)31-25-22-12-21(17-5-7-34(8-6-17)16(3)35)24(36-4)13-23(22)32-15(2)33-25/h9-14,17H,5-8,30H2,1-4H3,(H,31,32,33)

Standard InChI Key:  LLNGAMFFBFKOHI-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: 501.55

Molecular Weight (Monoisotopic): 501.2352

AlogP: 5.45

#Rotatable Bonds: 5

Polar Surface Area: 93.37

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.24

CX LogP: 3.94

CX LogD: 3.91

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.45

Np Likeness Score: -1.10

References

1. Zhou Z, Zhou G, Zhou C, Fan Z, Cui R, Li Y, Li R, Gu Y, Li H, Ge Z, Cai X, Jiang B, Wang D, Zheng M, Xu T, Zhang S..  (2023)  Discovery of a Potent, Cooperative, and Selective SOS1 PROTAC ZZ151 with In Vivo Antitumor Efficacy in KRAS-Mutant Cancers.,  66  (6): [PMID:36897932] [10.1021/acs.jmedchem.3c00075]

Source

Source(1):

• Scientific Literature