ID: ALA5268845

Max Phase: Preclinical

Molecular Formula: C45H64N10O8

Molecular Weight: 873.07

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](Cc2ccccc2)C(=O)O)Cc2cn(c3ccccc23)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O

Standard InChI:  InChI=1S/C45H64N10O8/c1-7-27(6)37-41(59)49-31(17-13-19-48-44(46)47)38(56)51-34(21-26(4)5)42(60)55-24-29(30-16-11-12-18-36(30)55)23-33(40(58)54-37)50-39(57)32(20-25(2)3)52-45(63)53-35(43(61)62)22-28-14-9-8-10-15-28/h8-12,14-16,18,24-27,31-35,37H,7,13,17,19-23H2,1-6H3,(H,49,59)(H,50,57)(H,51,56)(H,54,58)(H,61,62)(H4,46,47,48)(H2,52,53,63)/t27-,31-,32-,33-,34-,35-,37-/m0/s1

Standard InChI Key:  HXPTZHQTKSTIMK-OQYWAUBWSA-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: 873.07

Molecular Weight (Monoisotopic): 872.4909

AlogP: 2.54

#Rotatable Bonds: 17

Polar Surface Area: 278.73

Molecular Species: ZWITTERION

HBA: 9

HBD: 10

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 11

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.95

CX Basic pKa: 12.20

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 3

Heavy Atoms: 63

QED Weighted: 0.05

Np Likeness Score: 0.43

References

1. Lu S, Zhang Z, Sharma AR, Nakajima-Shimada J, Harunari E, Oku N, Trianto A, Igarashi Y..  (2023)  Bulbiferamide, an Antitrypanosomal Hexapeptide Cyclized via an N-Acylindole Linkage from a Marine Obligate Microbulbifer.,  86  (4): [PMID:36843290] [10.1021/acs.jnatprod.2c01083]

Source

Source(1):

• Scientific Literature