ID: ALA4482914

Max Phase: Preclinical

Molecular Formula: C54H66N22O9

Molecular Weight: 1167.27

Molecule Type: Unknown

Representations

Canonical SMILES:  CN(C)CCCNC(=O)c1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc(NC(=O)[C@H](N)CCNC(=O)c5nc(NC(=O)c6nc(NC(=O)c7cc(NC(=O)c8nccn8C)cn7C)cn6C)cn5C)cn4C)cn3C)cn2C)cn1C

Standard InChI:  InChI=1S/C54H66N22O9/c1-68(2)16-11-13-57-47(78)36-18-31(24-70(36)4)60-49(80)38-20-33(26-72(38)6)62-50(81)39-21-32(25-73(39)7)61-48(79)37-19-30(23-71(37)5)59-46(77)35(55)12-14-58-52(83)44-64-42(29-75(44)9)67-54(85)45-65-41(28-76(45)10)66-51(82)40-22-34(27-74(40)8)63-53(84)43-56-15-17-69(43)3/h15,17-29,35H,11-14,16,55H2,1-10H3,(H,57,78)(H,58,83)(H,59,77)(H,60,80)(H,61,79)(H,62,81)(H,63,84)(H,66,82)(H,67,85)/t35-/m1/s1

Standard InChI Key:  WTAASGJRAINIDC-PGUFJCEWSA-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: 1167.27

Molecular Weight (Monoisotopic): 1166.5383

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Hayatigolkhatmi K, Padroni G, Su W, Fang L, Gómez-Castañeda E, Hsieh YC, Jackson L, Pellicano F, Burley GA, Jørgensen HG..  (2019)  An investigation of targeted inhibition of transcription factor activity with pyrrole imidazole polyamide (PA) in chronic myeloid leukemia (CML) blast crisis cells.,  29  (18): [PMID:31378570] [10.1016/j.bmcl.2019.07.049]

Source

Source(1):

• Scientific Literature