Spongiacidin B

ID: ALA4539558

Chembl Id: CHEMBL4539558

PubChem CID: 135494293

Max Phase: Preclinical

Molecular Formula: C11H10BrN5O2

Molecular Weight: 324.14

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=C1NC(=O)/C(=C2/CCNC(=O)c3[nH]cc(Br)c32)N1

Standard InChI:  InChI=1S/C11H10BrN5O2/c12-5-3-15-8-6(5)4(1-2-14-9(8)18)7-10(19)17-11(13)16-7/h3,15H,1-2H2,(H,14,18)(H3,13,16,17,19)/b7-4+

Standard InChI Key:  BGQVVTJSMBYUHC-QPJJXVBHSA-N

Alternative Forms

1. Parent:

   

   ALA4539558

   ---

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

Calculated Properties

Molecular Weight: 324.14

Molecular Weight (Monoisotopic): 323.0018

AlogP: 0.28

#Rotatable Bonds: ┄

Polar Surface Area: 109.87

Molecular Species: NEUTRAL

HBA: 3

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.36

CX Basic pKa: 2.47

CX LogP: -0.53

CX LogD: -0.53

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.44

Np Likeness Score: 1.39

References

1. Yin B, Fang DM, Zhou XL, Gao F..  (2019)  Natural products as important tyrosine kinase inhibitors.,  182  [PMID:31494475] [10.1016/j.ejmech.2019.111664]

2. 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