ID: ALA5271577

Max Phase: Preclinical

Molecular Formula: C38H56N8O9

Molecular Weight: 768.91

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O

Standard InChI:  InChI=1S/C38H56N8O9/c1-7-21(4)31-36(53)42-26(18-24-12-14-25(47)15-13-24)33(50)41-23(6)37(54)45-16-8-10-27(45)34(51)39-19-29(48)40-22(5)32(49)43-30(20(2)3)38(55)46-17-9-11-28(46)35(52)44-31/h12-15,20-23,26-28,30-31,47H,7-11,16-19H2,1-6H3,(H,39,51)(H,40,48)(H,41,50)(H,42,53)(H,43,49)(H,44,52)/t21-,22-,23-,26-,27-,28-,30-,31-/m0/s1

Standard InChI Key:  RCLUPZYCRSJKQW-BNXWCBMGSA-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: 768.91

Molecular Weight (Monoisotopic): 768.4170

AlogP: -0.79

#Rotatable Bonds: 5

Polar Surface Area: 235.45

Molecular Species: NEUTRAL

HBA: 9

HBD: 7

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -0.74

CX LogD: -0.75

Aromatic Rings: 1

Heavy Atoms: 55

QED Weighted: 0.20

Np Likeness Score: 1.27

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