ID: ALA5266924

Max Phase: Preclinical

Molecular Formula: C30H41BrN6O2

Molecular Weight: 597.60

Representations

Canonical SMILES:  C/C(=C/CN1CN(C)c2ncnc(N)c21)C[C@]1(C)[C@@H](C)CC[C@@]2(C)C(COC(=O)c3cc(Br)c[nH]3)=CCC[C@@H]12

Standard InChI:  InChI=1S/C30H41BrN6O2/c1-19(10-12-37-18-36(5)27-25(37)26(32)34-17-35-27)14-30(4)20(2)9-11-29(3)21(7-6-8-24(29)30)16-39-28(38)23-13-22(31)15-33-23/h7,10,13,15,17,20,24,33H,6,8-9,11-12,14,16,18H2,1-5H3,(H2,32,34,35)/b19-10-/t20-,24+,29-,30+/m0/s1

Standard InChI Key:  ALFLIPUMBAFPLH-DUNRNJJLSA-N

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

Properties

Molecular Weight: 597.60

Molecular Weight (Monoisotopic): 596.2474

AlogP: 6.34

#Rotatable Bonds: 7

Polar Surface Area: 100.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.23

CX Basic pKa: 7.30

CX LogP: 6.72

CX LogD: 6.47

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: 1.35

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