ID: ALA5191864

Max Phase: Preclinical

Molecular Formula: C32H37N3O8

Molecular Weight: 591.66

Representations

Canonical SMILES:  CC(=O)N[C@H](CCc1ccc(O)cc1)C(=O)N[C@H](CCc1ccc(O)cc1)C(=O)N[C@@H](CCc1ccc(O)cc1)C(=O)O

Standard InChI:  InChI=1S/C32H37N3O8/c1-20(36)33-27(17-8-21-2-11-24(37)12-3-21)30(40)34-28(18-9-22-4-13-25(38)14-5-22)31(41)35-29(32(42)43)19-10-23-6-15-26(39)16-7-23/h2-7,11-16,27-29,37-39H,8-10,17-19H2,1H3,(H,33,36)(H,34,40)(H,35,41)(H,42,43)/t27-,28-,29+/m1/s1

Standard InChI Key:  WWUQKSCOCRYZSP-NLDZOOGBSA-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: 591.66

Molecular Weight (Monoisotopic): 591.2581

AlogP: 2.56

#Rotatable Bonds: 15

Polar Surface Area: 185.29

Molecular Species: ACID

HBA: 7

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.70

CX Basic pKa:

CX LogP: 3.56

CX LogD: 0.24

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.14

Np Likeness Score: 0.19

References

1. Phan CS, Mehjabin JJ, Anas ARJ, Hayasaka M, Onoki R, Wang J, Umezawa T, Washio K, Morikawa M, Okino T..  (2022)  Nostosin G and Spiroidesin B from the Cyanobacterium Dolichospermum sp. NIES-1697.,  85  (8.0): [PMID:35948062] [10.1021/acs.jnatprod.2c00382]

Source

Source(1):

• Scientific Literature