ID: ALA5077181

Max Phase: Preclinical

Molecular Formula: C42H62N10O9

Molecular Weight: 851.02

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H]([C@H](NC(=O)[C@H](CC1CCCCC1)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(C)(C)C)C(=O)NC[C@H]1C[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O1)N(C)C(=O)CN

Standard InChI:  InChI=1S/C42H62N10O9/c1-24(51(5)34(55)20-43)35(38(58)45-22-27-19-32(53)39(61-27)52-16-15-33(54)49-41(52)60)50-37(57)30(17-25-11-7-6-8-12-25)47-40(59)48-31(36(56)46-23-42(2,3)4)18-26-21-44-29-14-10-9-13-28(26)29/h9-10,13-16,21,24-25,27,30-32,35,39,44,53H,6-8,11-12,17-20,22-23,43H2,1-5H3,(H,45,58)(H,46,56)(H,50,57)(H2,47,48,59)(H,49,54,60)/t24-,27+,30-,31-,32+,35-,39+/m0/s1

Standard InChI Key:  FYKJPIQKPMKXBF-QOUHUBSXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 851.02

Molecular Weight (Monoisotopic): 850.4701

AlogP: 0.48

#Rotatable Bonds: 17

Polar Surface Area: 274.87

Molecular Species: NEUTRAL

HBA: 11

HBD: 9

#RO5 Violations: 3

HBA (Lipinski): 19

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.70

CX Basic pKa: 8.12

CX LogP: 0.02

CX LogD: -0.66

Aromatic Rings: 3

Heavy Atoms: 61

QED Weighted: 0.09

Np Likeness Score: -0.03

References

1. Tran W, Kusay AS, Hawkins PME, Cheung CY, Nagalingam G, Pujari V, Ford DJ, Stoye A, Ochoa JL, Audette RE, Hortle E, Oehlers SH, Charman SA, Linington RG, Rubin EJ, Dowson CG, Roper DI, Crick DC, Balle T, Cook GM, Britton WJ, Payne RJ..  (2021)  Synthetic Sansanmycin Analogues as Potent Mycobacterium tuberculosis Translocase I Inhibitors.,  64  (23.0): [PMID:34845906] [10.1021/acs.jmedchem.1c01407]

Source

Source(1):

• Scientific Literature