ID: ALA5191296

Max Phase: Preclinical

Molecular Formula: C25H33N5O6

Molecular Weight: 499.57

Representations

Canonical SMILES:  N=C(N)NCCC[C@@H](C=O)NC(=O)[C@H](CCc1ccc(O)cc1)NC(=O)[C@H](O)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C25H33N5O6/c26-25(27)28-13-1-2-18(15-31)29-23(35)21(12-7-16-3-8-19(32)9-4-16)30-24(36)22(34)14-17-5-10-20(33)11-6-17/h3-6,8-11,15,18,21-22,32-34H,1-2,7,12-14H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1

Standard InChI Key:  XZGYPANYOCFBHU-YUXAGFNASA-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: 499.57

Molecular Weight (Monoisotopic): 499.2431

AlogP: 0.07

#Rotatable Bonds: 14

Polar Surface Area: 197.86

Molecular Species: BASE

HBA: 7

HBD: 8

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 9

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.20

CX Basic pKa: 11.88

CX LogP: -0.25

CX LogD: -1.43

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.08

Np Likeness Score: 0.97

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