ID: ALA3342329

Max Phase: Preclinical

Molecular Formula: C36H48N6O9

Molecular Weight: 708.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)/C=C/C=C/CO)C(=O)N3CCC[C@H]3C(=O)N(C)[C@@H](C)C(=O)N[C@@H](C)C(=O)N2C1

Standard InChI:  InChI=1S/C36H48N6O9/c1-22-18-29-36(50)51-21-27(39-32(46)26(19-25-12-7-5-8-13-25)38-30(44)15-9-6-10-17-43)34(48)41-16-11-14-28(41)35(49)40(4)24(3)31(45)37-23(2)33(47)42(29)20-22/h5-10,12-13,15,22-24,26-29,43H,11,14,16-21H2,1-4H3,(H,37,45)(H,38,44)(H,39,46)/b10-6+,15-9+/t22-,23+,24+,26+,27+,28+,29+/m1/s1

Standard InChI Key:  ULTZGOUFEVWKKB-XGGQSHOLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 708.81

Molecular Weight (Monoisotopic): 708.3483

AlogP: -0.56

#Rotatable Bonds: 8

Polar Surface Area: 194.76

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 15

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.13

CX Basic pKa:

CX LogP: -0.65

CX LogD: -0.65

Aromatic Rings: 1

Heavy Atoms: 51

QED Weighted: 0.16

Np Likeness Score: 0.84

References

1. Goodreid JD, Wong K, Leung E, McCaw SE, Gray-Owen SD, Lough A, Houry WA, Batey RA..  (2014)  Total synthesis and antibacterial testing of the A54556 cyclic acyldepsipeptides isolated from Streptomyces hawaiiensis.,  77  (10): [PMID:25255326] [10.1021/np500158q]

Source

Source(1):

• Scientific Literature