ID: ALA5180435

Max Phase: Preclinical

Molecular Formula: C28H29F3N6O2

Molecular Weight: 538.57

Representations

Canonical SMILES:  CCn1cc(-c2cc(Cn3ccnc3C)cc3c2CCN([C@H](C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1

Standard InChI:  InChI=1S/C28H29F3N6O2/c1-5-36-16-24(26(34-36)28(29,30)31)22-12-19(15-35-11-9-32-18(35)3)13-23-21(22)7-10-37(27(23)38)17(2)25-14-20(39-4)6-8-33-25/h6,8-9,11-14,16-17H,5,7,10,15H2,1-4H3/t17-/m1/s1

Standard InChI Key:  ZHJGXPCMCSZPPK-QGZVFWFLSA-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: 538.57

Molecular Weight (Monoisotopic): 538.2304

AlogP: 5.31

#Rotatable Bonds: 7

Polar Surface Area: 78.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.05

CX LogP: 3.96

CX LogD: 3.81

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.32

Np Likeness Score: -1.02

References

1. Teuscher KB, Meyers KM, Wei Q, Mills JJ, Tian J, Alvarado J, Sai J, Van Meveren M, South TM, Rietz TA, Zhao B, Moore WJ, Stott GM, Tansey WP, Lee T, Fesik SW..  (2022)  Discovery of Potent Orally Bioavailable WD Repeat Domain 5 (WDR5) Inhibitors Using a Pharmacophore-Based Optimization.,  65  (8.0): [PMID:35436124] [10.1021/acs.jmedchem.2c00195]

Source

Source(1):

• Scientific Literature