ID: ALA2114415

Max Phase: Preclinical

Molecular Formula: C18H23NO5

Molecular Weight: 333.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC[C@](O)(C(=O)O[C@H]1CC[N+]2([O-])CC=C(CO)[C@H]12)c1ccccc1

Standard InChI:  InChI=1S/C18H23NO5/c1-2-18(22,14-6-4-3-5-7-14)17(21)24-15-9-11-19(23)10-8-13(12-20)16(15)19/h3-8,15-16,20,22H,2,9-12H2,1H3/t15-,16+,18+,19?/m0/s1

Standard InChI Key:  IOJAGKJQHGKBCB-QVUZWJOHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 333.38

Molecular Weight (Monoisotopic): 333.1576

AlogP: 1.22

#Rotatable Bonds: 5

Polar Surface Area: 89.82

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.71

CX Basic pKa: 2.82

CX LogP: 0.22

CX LogD: 0.22

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.37

Np Likeness Score: 1.68

References

1. Zalkow LH, Glinski JA, Gelbaum LT, Moore D, Melder D, Powis G..  (1988)  Semisynthetic pyrrolizidine alkaloid N-oxide antitumor agents. Esters of heliotridine.,  31  (8): [PMID:3397989] [10.1021/jm00403a008]

Source

Source(1):

• Scientific Literature