ID: ALA4207529

Max Phase: Preclinical

Molecular Formula: C18H20N4O4S

Molecular Weight: 388.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1N=C(c2ccccc2O)S[C@@H]1C

Standard InChI:  InChI=1S/C18H20N4O4S/c1-10-15(22-17(27-10)12-5-3-4-6-14(12)23)16(24)21-13(18(25)26-2)7-11-8-19-9-20-11/h3-6,8-10,13,15,23H,7H2,1-2H3,(H,19,20)(H,21,24)/t10-,13+,15-/m1/s1

Standard InChI Key:  WSMFZWOSGRIXPV-RIEGTJTDSA-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: 388.45

Molecular Weight (Monoisotopic): 388.1205

AlogP: 1.27

#Rotatable Bonds: 6

Polar Surface Area: 116.67

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.57

CX Basic pKa: 6.74

CX LogP: 1.60

CX LogD: 1.54

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: 0.15

References

1. Lin Z, Smith MD, Concepcion GP, Haygood MG, Olivera BM, Light A, Schmidt EW..  (2017)  Modulating the Serotonin Receptor Spectrum of Pulicatin Natural Products.,  80  (8): [PMID:28745513] [10.1021/acs.jnatprod.7b00317]

Source

Source(1):

• Scientific Literature