ID: ALA5287440

Max Phase: Preclinical

Molecular Formula: C35H49N9O9

Molecular Weight: 739.83

Representations

Canonical SMILES:  CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)O)NC(=O)CNC1=O

Standard InChI:  InChI=1S/C35H49N9O9/c1-17(2)12-23-31(49)38-16-28(47)43-29(19(4)45)35(53)44-11-7-10-26(44)34(52)42-25(14-27(36)46)32(50)39-18(3)30(48)40-24(33(51)41-23)13-20-15-37-22-9-6-5-8-21(20)22/h5-6,8-9,15,17-19,23-26,29,37,45H,7,10-14,16H2,1-4H3,(H2,36,46)(H,38,49)(H,39,50)(H,40,48)(H,41,51)(H,42,52)(H,43,47)/t18-,19+,23-,24-,25-,26-,29-/m0/s1

Standard InChI Key:  DHPZPVONGOOZPQ-YOGBPHHOSA-N

Molecule Features

Natural Product: Yes

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: 739.83

Molecular Weight (Monoisotopic): 739.3653

AlogP: -2.42

#Rotatable Bonds: 7

Polar Surface Area: 274.02

Molecular Species: NEUTRAL

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 18

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.43

CX Basic pKa:

CX LogP: -3.12

CX LogD: -3.12

Aromatic Rings: 2

Heavy Atoms: 53

QED Weighted: 0.15

Np Likeness Score: 1.12

References

1. Dahiya R, Dahiya S..  (2021)  Natural bioeffective cyclooligopeptides from plant seeds of Annona genus.,  214  [PMID:33540356] [10.1016/j.ejmech.2021.113221]

Source

Source(1):

• Scientific Literature