ID: ALA5196001

Chembl Id: CHEMBL5196001

PubChem CID: 168287657

Max Phase: Preclinical

Molecular Formula: C36H34N4O10

Molecular Weight: 682.69

Names and Identifiers

Canonical SMILES:  COC1=C(C)C(=O)C2=C(C1=O)[C@@H]1[C@@H]3CC4=C(C(=O)C(OC)=C(C)C4=O)[C@H](COC(=O)C(=O)CNC(=O)c4ccccc4)N3[C@@H](C#N)[C@H](C2)N1C

Standard InChI:  InChI=1S/C36H34N4O10/c1-16-29(42)19-12-22-28-27-20(30(43)17(2)34(49-5)32(27)45)11-21(39(28)3)23(13-37)40(22)24(26(19)31(44)33(16)48-4)15-50-36(47)25(41)14-38-35(46)18-9-7-6-8-10-18/h6-10,21-24,28H,11-12,14-15H2,1-5H3,(H,38,46)/t21-,22-,23-,24-,28-/m0/s1

Standard InChI Key:  OABBGAXHPVKNFT-OPHJYBJGSA-N

Alternative Forms

1. Parent:

   

   ALA5196001

   ---

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: 682.69

Molecular Weight (Monoisotopic): 682.2275

AlogP: 0.69

#Rotatable Bonds: 8

Polar Surface Area: 189.48

Molecular Species: NEUTRAL

HBA: 13

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.54

CX LogP: 2.19

CX LogD: 2.19

Aromatic Rings: 1

Heavy Atoms: 50

QED Weighted: 0.23

Np Likeness Score: 1.01

References

1. Fang Y, Li H, Ji B, Cheng K, Wu B, Li Z, Zheng C, Hua H, Li D..  (2021)  Renieramycin-type alkaloids from marine-derived organisms: Synthetic chemistry, biological activity and structural modification.,  210  [PMID:33333398] [10.1016/j.ejmech.2020.113092]

Source

Source(1):

• Scientific Literature