ID: ALA5175771

Max Phase: Preclinical

Molecular Formula: C33H34N4O6

Molecular Weight: 582.66

Representations

Canonical SMILES:  CO[C@@H]1[C@]2(O)c3cc(O)ccc3N3C(C)(C)[C@H](C)[C@]32N2C(=O)/C3=C/c4c([nH]c5ccccc45)C(C)(C)/C=C\N3C(=O)[C@]12O

Standard InChI:  InChI=1S/C33H34N4O6/c1-17-30(4,5)36-23-12-11-18(38)15-21(23)31(41)27(43-6)32(42)28(40)35-14-13-29(2,3)25-20(19-9-7-8-10-22(19)34-25)16-24(35)26(39)37(32)33(17,31)36/h7-17,27,34,38,41-42H,1-6H3/b14-13-,24-16-/t17-,27+,31+,32+,33+/m0/s1

Standard InChI Key:  MSTTUAKAQAEEGT-TZMKZJTPSA-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: 582.66

Molecular Weight (Monoisotopic): 582.2478

AlogP: 3.24

#Rotatable Bonds: 1

Polar Surface Area: 129.57

Molecular Species: NEUTRAL

HBA: 7

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.35

Np Likeness Score: 1.77

References

1. Liu L, Qian X, Yang T, Fang D, Qin Z, Ren B, Li G..  (2022)  Cyclopiazonic Acid and Okaramine Analogues, Including Chlorinated Compounds, from Chrysosporium undulatum YT-1.,  85  (11.0): [PMID:36268672] [10.1021/acs.jnatprod.2c00445]

Source

Source(1):

• Scientific Literature