ID: ALA3086999

Max Phase: Preclinical

Molecular Formula: C46H71N7O7

Molecular Weight: 834.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCCCCCCC(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(=O)N[C@H](/C=C/C(=O)N[C@@H](CCCCN)C(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C46H71N7O7/c1-2-3-4-5-6-7-8-9-10-17-42(56)50-36(32-34-18-24-38(54)25-19-34)22-28-44(58)53-41(16-12-14-31-48)46(60)51-37(33-35-20-26-39(55)27-21-35)23-29-43(57)52-40(45(49)59)15-11-13-30-47/h18-29,36-37,40-41,54-55H,2-17,30-33,47-48H2,1H3,(H2,49,59)(H,50,56)(H,51,60)(H,52,57)(H,53,58)/b28-22+,29-23+/t36-,37-,40+,41+/m1/s1

Standard InChI Key:  IFXUVPZGHIAPMI-GAPDRLRFSA-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: 834.12

Molecular Weight (Monoisotopic): 833.5415

AlogP: 4.60

#Rotatable Bonds: 32

Polar Surface Area: 251.99

Molecular Species: BASE

HBA: 9

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 12

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.12

CX Basic pKa: 10.55

CX LogP: 3.50

CX LogD: 0.15

Aromatic Rings: 2

Heavy Atoms: 60

QED Weighted: 0.04

Np Likeness Score: 0.28

References

1. Shankar SS, Benke SN, Nagendra N, Srivastava PL, Thulasiram HV, Gopi HN..  (2013)  Self-assembly to function: design, synthesis, and broad spectrum antimicrobial properties of short hybrid E-vinylogous lipopeptides.,  56  (21): [PMID:24117107] [10.1021/jm400884w]

Source

Source(1):

• Scientific Literature