ID: ALA4647002

Max Phase: Preclinical

Molecular Formula: C50H62N4O13

Molecular Weight: 927.06

Molecule Type: Unknown

Representations

Canonical SMILES:  CCCN1CCN(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/C50H62N4O13/c1-11-16-53-17-19-54(20-18-53)31-22-32(56)38-34(23-31)66-47-39(51-38)35-36-43(59)29(7)46-37(35)48(61)50(9,67-46)64-21-15-33(63-10)26(4)45(65-30(8)55)28(6)42(58)27(5)41(57)24(2)13-12-14-25(3)49(62)52-40(47)44(36)60/h12-15,21-24,26-28,33,41-42,45,56-59H,11,16-20H2,1-10H3,(H,52,62)/b13-12+,21-15+,25-14-/t24-,26+,27+,28+,33-,41-,42+,45+,50-/m0/s1

Standard InChI Key:  KDFFQLYROXGQFM-VDPAUJFTSA-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: 927.06

Molecular Weight (Monoisotopic): 926.4313

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 230.66

Molecular Species: ACID

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: 8.33

CX LogP: 4.11

CX LogD: 2.51

Aromatic Rings: 2

Heavy Atoms: 67

QED Weighted: 0.09

Np Likeness Score: 1.41

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]

Source

Source(1):

• Scientific Literature