ID: ALA5207980

Max Phase: Preclinical

Molecular Formula: C53H56N6O7

Molecular Weight: 889.07

Representations

Canonical SMILES:  CC(C)CC1OC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O

Standard InChI:  InChI=1S/C53H56N6O7/c1-34(2)27-47-52(64)58-45(32-39-33-54-41-26-16-15-25-40(39)41)51(63)57-43(29-36-19-9-4-10-20-36)49(61)55-42(28-35-17-7-3-8-18-35)48(60)56-44(30-37-21-11-5-12-22-37)50(62)59-46(53(65)66-47)31-38-23-13-6-14-24-38/h3-26,33-34,42-47,54H,27-32H2,1-2H3,(H,55,61)(H,56,60)(H,57,63)(H,58,64)(H,59,62)/t42-,43-,44-,45-,46-,47?/m0/s1

Standard InChI Key:  WMAOPYMZJOQJJH-FJLDGVDQSA-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: 889.07

Molecular Weight (Monoisotopic): 888.4210

AlogP: 5.08

#Rotatable Bonds: 12

Polar Surface Area: 187.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 6

#RO5 Violations: 3

HBA (Lipinski): 13

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 10.41

CX Basic pKa:

CX LogP: 7.14

CX LogD: 7.14

Aromatic Rings: 6

Heavy Atoms: 66

QED Weighted: 0.09

Np Likeness Score: 0.56

References

1. Wang YJ, Liu CY, Wang YL, Zhang FX, Lu YF, Dai SY, Li C, Sun Y, Pei YH..  (2022)  Cytotoxic Cyclodepsipeptides and Cyclopentane Derivatives from a Plant-Associated Fungus Fusarium sp.,  85  (11.0): [PMID:36288556] [10.1021/acs.jnatprod.2c00555]

Source

Source(1):

• Scientific Literature