Hexazosceptrin

ID: ALA5274635

Chembl Id: CHEMBL5274635

Max Phase: Preclinical

Molecular Formula: C22H24Br2N10O3

Molecular Weight: 636.31

Names and Identifiers

Canonical SMILES:  N=C(N)N[C@@H]1C(=O)c2nc(N)[nH]c2[C@@H]2[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@H]21

Standard InChI:  InChI=1S/C22H24Br2N10O3/c23-7-1-11(28-3-7)19(36)30-5-9-10(6-31-20(37)12-2-8(24)4-29-12)14-13(9)15-17(34-22(27)33-15)18(35)16(14)32-21(25)26/h1-4,9-10,13-14,16,28-29H,5-6H2,(H,30,36)(H,31,37)(H4,25,26,32)(H3,27,33,34)/t9-,10-,13+,14+,16-/m0/s1

Standard InChI Key:  QVRNANCHHUQAMX-VFXDDUCJSA-N

Alternative Forms

1. Parent:

   

   ALA5274635

   ---

Molecule Features

Natural Product: Yes

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: 636.31

Molecular Weight (Monoisotopic): 634.0400

AlogP: 1.03

#Rotatable Bonds: 7

Polar Surface Area: 223.45

Molecular Species: BASE

HBA: 6

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 13

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 10.76

CX Basic pKa: 10.03

CX LogP: -0.78

CX LogD: -2.70

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.14

Np Likeness Score: 0.22

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