ID: ALA4860129

Max Phase: Preclinical

Molecular Formula: C22H21F2N5O

Molecular Weight: 409.44

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CO[C@H]1CC[C@H](c2nnc3cnc4ccc(-c5cncc(C(F)F)c5)cc4n32)CC1

Standard InChI: InChI=1S/C22H21F2N5O/c1-30-17-5-2-13(3-6-17)22-28-27-20-12-26-18-7-4-14(9-19(18)29(20)22)15-8-16(21(23)24)11-25-10-15/h4,7-13,17,21H,2-3,5-6H2,1H3/t13-,17-

Standard InChI Key: JPOWZUHXAXNZNE-WJYNOGRTSA-N

Associated Targets(Human)

DNA-dependent protein kinase 1929 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ATR/ATRIP 56 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serine-protein kinase ATM 4198 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Serine/threonine-protein kinase mTOR 13850 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PI3-kinase p110-beta subunit 4044 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Putative alpha-1-antitrypsin-related protein 12 Activities

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

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: 409.44	Molecular Weight (Monoisotopic): 409.1714	AlogP: 4.95	#Rotatable Bonds: 4
Polar Surface Area: 65.20	Molecular Species: NEUTRAL	HBA: 6	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 6	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 4.01	CX LogP: 2.30	CX LogD: 2.30
Aromatic Rings: 4	Heavy Atoms: 30	QED Weighted: 0.48	Np Likeness Score: -1.23

References

1. Berger M, Wortmann L, Buchgraber P, Lücking U, Zitzmann-Kolbe S, Wengner AM, Bader B, Bömer U, Briem H, Eis K, Rehwinkel H, Bartels F, Moosmayer D, Eberspächer U, Lienau P, Hammer S, Schatz CA, Wang Q, Wang Q, Mumberg D, Nising CF, Siemeister G.. (2021) BAY-8400: A Novel Potent and Selective DNA-PK Inhibitor which Shows Synergistic Efficacy in Combination with Targeted Alpha Therapies., 64 (17.0): [PMID:34428039] [10.1021/acs.jmedchem.1c00762]