ID: ALA5196918

Max Phase: Preclinical

Molecular Formula: C33H34N4O7

Molecular Weight: 598.66

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]c5ccccc45)C(C)(C)/C=C\N3C(=O)[C@]12O

Standard InChI:  InChI=1S/C33H34N4O7/c1-29(2)12-13-35-23(15-19-18-8-6-7-9-21(18)34-25(19)29)26(40)37-32(43,28(35)41)27(44-5)31(42)20-14-17(39)10-11-22(20)36-30(3,4)24(16-38)33(31,36)37/h6-15,24,27,34,38-39,42-43H,16H2,1-5H3/b13-12-,23-15-/t24-,27+,31+,32+,33+/m0/s1

Standard InChI Key:  UAOUAHJLMGZTGH-RXNOVQLUSA-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: 598.66

Molecular Weight (Monoisotopic): 598.2427

AlogP: 2.21

#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: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.30

Np Likeness Score: 1.73

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