ID: ALA4637808

Max Phase: Preclinical

Molecular Formula: C51H64N4O13

Molecular Weight: 941.09

Molecule Type: Unknown

Representations

Canonical SMILES:  CCC(C)N1CCN(c2cc(O)c3nc4c5c6c7c(C)c(O)c5c(=O)c(c-4oc3c2)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(C)=O)[C@H](C)[C@@H](OC)/C=C/O[C@@](C)(O7)C6=O)CC1

Standard InChI:  InChI=1S/C51H64N4O13/c1-12-26(4)54-17-19-55(20-18-54)32-22-33(57)39-35(23-32)67-48-40(52-39)36-37-44(60)30(8)47-38(36)49(62)51(10,68-47)65-21-16-34(64-11)27(5)46(66-31(9)56)29(7)43(59)28(6)42(58)24(2)14-13-15-25(3)50(63)53-41(48)45(37)61/h13-16,21-24,26-29,34,42-43,46,57-60H,12,17-20H2,1-11H3,(H,53,63)/b14-13+,21-16+,25-15-/t24-,26?,27+,28+,29+,34-,42-,43+,46+,51-/m0/s1

Standard InChI Key:  LIERTHOGCYDXMI-RZHLIOQJSA-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: 941.09

Molecular Weight (Monoisotopic): 940.4470

AlogP: 6.58

#Rotatable Bonds: 5

Polar Surface Area: 230.66

Molecular Species: ZWITTERION

HBA: 16

HBD: 5

#RO5 Violations: 3

HBA (Lipinski): 17

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 4.52

CX Basic pKa: 8.61

CX LogP: 4.53

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 68

QED Weighted: 0.08

Np Likeness Score: 1.39

References

1. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

2. Bera S, Mondal D..  (2019)  Insights of synthetic analogues of anti-leprosy agents.,  27  (13): [PMID:31103404] [10.1016/j.bmc.2019.04.032]

Source

Source(1):

• Scientific Literature