(-)-4-{2-Amino-5-[(S)-5-(4-methoxy-phenyl)-5H-3,4,6,10c-tetraaza-acephenanthrylen-5-yl]-3H-imidazol-4-yl}-phenol

ID: ALA4545454

Chembl Id: CHEMBL4545454

PubChem CID: 132535211

Max Phase: Preclinical

Molecular Formula: C28H21N7O2

Molecular Weight: 487.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc([C@@]2(c3nc(N)[nH]c3-c3ccc(O)cc3)N=C3N=CC=C4c5ccccc5N=C2N43)cc1

Standard InChI:  InChI=1S/C28H21N7O2/c1-37-19-12-8-17(9-13-19)28(24-23(32-26(29)33-24)16-6-10-18(36)11-7-16)25-31-21-5-3-2-4-20(21)22-14-15-30-27(34-28)35(22)25/h2-15,36H,1H3,(H3,29,32,33)/t28-/m0/s1

Standard InChI Key:  LAKIFSXWKDYGDL-NDEPHWFRSA-N

Alternative Forms

1. Parent:

   

   ALA4545454

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Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 487.52

Molecular Weight (Monoisotopic): 487.1757

AlogP: 4.46

#Rotatable Bonds: 4

Polar Surface Area: 124.48

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.92

CX Basic pKa: 7.65

CX LogP: 3.71

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.39

Np Likeness Score: 0.31

References

1. Li J, Xi W, Li X, Sun H, Li Y..  (2019)  Advances in inhibition of protein-protein interactions targeting hypoxia-inducible factor-1 for cancer therapy.,  27  (7): [PMID:30819620] [10.1016/j.bmc.2019.01.042]

Source

Source(1):

• Scientific Literature