1-[(5R,8aS)-5-Methyl-3-(1H-pyrrolo[2,3-b]pyridin-4-yl)-5,6,8a,9-tetrahydro-8H-7,10-dioxa-2,4,4b-triaza-phenanthren-1-yl]-cyclopropanecarbonitrile

ID: ALA5183050

Chembl Id: CHEMBL5183050

PubChem CID: 156771905

Max Phase: Preclinical

Molecular Formula: C21H20N6O2

Molecular Weight: 388.43

Names and Identifiers

Canonical SMILES:  C[C@@H]1COC[C@H]2COc3c(nc(-c4ccnc5[nH]ccc45)nc3C3(C#N)CC3)N21

Standard InChI:  InChI=1S/C21H20N6O2/c1-12-8-28-9-13-10-29-16-17(21(11-22)4-5-21)25-19(26-20(16)27(12)13)15-3-7-24-18-14(15)2-6-23-18/h2-3,6-7,12-13H,4-5,8-10H2,1H3,(H,23,24)/t12-,13+/m1/s1

Standard InChI Key:  OHOFYMYNIHAJOB-OLZOCXBDSA-N

Alternative Forms

1. Parent:

   

   ALA5183050

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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

Calculated Properties

Molecular Weight: 388.43

Molecular Weight (Monoisotopic): 388.1648

AlogP: 2.56

#Rotatable Bonds: 2

Polar Surface Area: 99.95

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.59

CX LogP: 2.95

CX LogD: 2.95

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.72

Np Likeness Score: -0.45

References

1. Cheng B, Pan W, Xing Y, Xiao Y, Chen J, Xu Z..  (2022)  Recent advances in DDR (DNA damage response) inhibitors for cancer therapy.,  230  [PMID:35051747] [10.1016/j.ejmech.2022.114109]

Source

Source(1):

• Scientific Literature