ID: ALA5207595

Max Phase: Preclinical

Molecular Formula: C25H35N5O6

Molecular Weight: 501.58

Representations

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

Standard InChI:  InChI=1S/C25H35N5O6/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/h3-6,8-11,18,21-22,31-34H,1-2,7,12-15H2,(H,29,35)(H,30,36)(H4,26,27,28)/t18-,21-,22+/m0/s1

Standard InChI Key:  KUDMTGKUAJSKRF-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: 501.58

Molecular Weight (Monoisotopic): 501.2587

AlogP: -0.14

#Rotatable Bonds: 14

Polar Surface Area: 201.02

Molecular Species: BASE

HBA: 7

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.20

CX Basic pKa: 11.91

CX LogP: -0.41

CX LogD: -1.60

Aromatic Rings: 2

Heavy Atoms: 36

QED Weighted: 0.10

Np Likeness Score: 0.78

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