ID: ALA5266349

Max Phase: Preclinical

Molecular Formula: C45H69N9O10S2

Molecular Weight: 960.23

Representations

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

Standard InChI:  InChI=1S/C45H69N9O10S2/c1-7-27(4)38-43(62)50-32(23-28-12-14-29(55)15-13-28)40(59)51-33(22-26(2)3)45(64)54-19-9-11-35(54)42(61)49-31(17-21-66-6)44(63)53-18-8-10-34(53)41(60)47-24-36(56)48-30(16-20-65-5)39(58)46-25-37(57)52-38/h12-15,26-27,30-35,38,55H,7-11,16-25H2,1-6H3,(H,46,58)(H,47,60)(H,48,56)(H,49,61)(H,50,62)(H,51,59)(H,52,57)/t27-,30-,31-,32-,33-,34-,35-,38-/m0/s1

Standard InChI Key:  MSOKWXAMNQYLTA-DEAILCOJSA-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: 960.23

Molecular Weight (Monoisotopic): 959.4609

AlogP: 0.19

#Rotatable Bonds: 12

Polar Surface Area: 264.55

Molecular Species: NEUTRAL

HBA: 12

HBD: 8

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa:

CX LogP: -0.18

CX LogD: -0.18

Aromatic Rings: 1

Heavy Atoms: 66

QED Weighted: 0.14

Np Likeness Score: 0.83

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