N,N'-((5S,6R,7S)-2-amino-7-(4-amino-1H-imidazol-2-yl)-3a,4,5,6,7,7a-hexahydro-1H-benzo[d]imidazole-5,6-diyl)bis(methylene)bis(4-bromo-1H-pyrrole-2-carboxamide)

ID: ALA5285378

Chembl Id: CHEMBL5285378

Max Phase: Preclinical

Molecular Formula: C22H26Br2N10O2

Molecular Weight: 622.33

Names and Identifiers

Canonical SMILES:  NC1=NC2C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](c3nc(N)c[nH]3)C2N1

Standard InChI:  InChI=1S/C22H26Br2N10O2/c23-10-2-14(27-5-10)20(35)30-4-9-1-13-18(34-22(26)32-13)17(19-29-8-16(25)33-19)12(9)7-31-21(36)15-3-11(24)6-28-15/h2-3,5-6,8-9,12-13,17-18,27-28H,1,4,7,25H2,(H,29,33)(H,30,35)(H,31,36)(H3,26,32,34)/t9-,12-,13?,17+,18?/m1/s1

Standard InChI Key:  HKSRLKTZBMVVLG-ZVGJLSCZSA-N

Alternative Forms

1. Parent:

   

   ALA5285378

   ---

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: 622.33

Molecular Weight (Monoisotopic): 620.0607

AlogP: 1.41

#Rotatable Bonds: 7

Polar Surface Area: 194.89

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 13.91

CX Basic pKa: 10.58

CX LogP: 0.38

CX LogD: -2.00

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.20

Np Likeness Score: 0.08

References

1. Mahamed S, Motal R, Govender T, Dlamini N, Khuboni K, Hadeb Z, Shaik BB, Moodley K, Balaso Mohite S, Karpoormath R..  (2023)  A concise review on marine bromopyrrole alkaloids as anticancer agents.,  80  [PMID:36496202] [10.1016/j.bmcl.2022.129102]

Source

Source(1):

• Scientific Literature