ID: ALA5082732

Max Phase: Preclinical

Molecular Formula: C32H37F3N6O

Molecular Weight: 578.68

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@H]2CCN(CCN(C)C)C2)n1

Standard InChI:  InChI=1S/C32H37F3N6O/c1-21(2)24-7-6-22(3)28(18-24)42-31-36-14-12-27(38-31)30-29(23-8-10-25(11-9-23)32(33,34)35)37-20-41(30)26-13-15-40(19-26)17-16-39(4)5/h6-12,14,18,20-21,26H,13,15-17,19H2,1-5H3/t26-/m0/s1

Standard InChI Key:  DVEBRKLPVWPNPS-SANMLTNESA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 578.68

Molecular Weight (Monoisotopic): 578.2981

AlogP: 7.06

#Rotatable Bonds: 9

Polar Surface Area: 59.31

Molecular Species: BASE

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.20

CX LogP: 6.94

CX LogD: 5.14

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.23

References

1. Cui H, Divakaran A, Hoell ZJ, Ellingson MO, Scholtz CR, Zahid H, Johnson JA, Griffith EC, Gee CT, Lee AL, Khanal S, Shi K, Aihara H, Shah VH, Lee RE, Harki DA, Pomerantz WCK..  (2022)  A Structure-based Design Approach for Generating High Affinity BRD4 D1-Selective Chemical Probes.,  65  (3.0): [PMID:35007061] [10.1021/acs.jmedchem.1c01779]

Source

Source(1):

• Scientific Literature