ID: ALA5202563

Max Phase: Preclinical

Molecular Formula: C33H33ClN4O6

Molecular Weight: 617.10

Representations

Canonical SMILES:  CO[C@@H]1[C@]2(O)c3cccc(O)c3N3C(C)(C)[C@H](C)[C@]32N2C(=O)/C3=C/c4c([nH]c5cc(Cl)ccc45)C(C)(C)/C=C\N3C(=O)[C@]12O

Standard InChI:  InChI=1S/C33H33ClN4O6/c1-16-30(4,5)37-24-20(8-7-9-23(24)39)31(42)27(44-6)32(43)28(41)36-13-12-29(2,3)25-19(18-11-10-17(34)14-21(18)35-25)15-22(36)26(40)38(32)33(16,31)37/h7-16,27,35,39,42-43H,1-6H3/b13-12-,22-15-/t16-,27+,31+,32+,33+/m0/s1

Standard InChI Key:  POCYCXGJVCYSRS-PCSCFVPDSA-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: 617.10

Molecular Weight (Monoisotopic): 616.2089

AlogP: 3.89

#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: 9.68

CX Basic pKa:

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.33

Np Likeness Score: 1.51

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