ID: ALA5179374

Max Phase: Preclinical

Molecular Formula: C33H33ClN4O7

Molecular Weight: 633.10

Representations

Canonical SMILES:  CO[C@@H]1[C@]2(O)c3cc(O)ccc3N3C(C)(C)[C@H](CO)[C@]32N2C(=O)/C3=C/c4c([nH]c5cc(Cl)ccc45)C(C)(C)/C=C\N3C(=O)[C@]12O

Standard InChI:  InChI=1S/C33H33ClN4O7/c1-29(2)10-11-36-23(14-19-18-8-6-16(34)12-21(18)35-25(19)29)26(41)38-32(44,28(36)42)27(45-5)31(43)20-13-17(40)7-9-22(20)37-30(3,4)24(15-39)33(31,37)38/h6-14,24,27,35,39-40,43-44H,15H2,1-5H3/b11-10-,23-14-/t24-,27+,31+,32+,33+/m0/s1

Standard InChI Key:  LZVSKJSNBIBNGR-FENUFJMASA-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: 633.10

Molecular Weight (Monoisotopic): 632.2038

AlogP: 2.87

#Rotatable Bonds: 2

Polar Surface Area: 149.80

Molecular Species: NEUTRAL

HBA: 8

HBD: 5

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.75

CX Basic pKa:

CX LogP: 3.24

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 45

QED Weighted: 0.29

Np Likeness Score: 1.55

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