ID: ALA2262817

Max Phase: Preclinical

Molecular Formula: C47H61NO6

Molecular Weight: 736.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#C[C@@]1(OC(=O)CCC(=O)O[C@H]2CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@H](C(C)=O)[C@@]5(C)CC[C@@H]43)C2)CC[C@H]2[C@@H]3CCC4=Cc5oncc5C[C@]4(C)[C@H]3CC[C@@]21C

Standard InChI:  InChI=1S/C47H61NO6/c1-7-47(23-19-39-34-11-9-31-25-40-29(27-48-54-40)26-45(31,5)38(34)18-22-46(39,47)6)53-42(51)15-14-41(50)52-32-16-20-43(3)30(24-32)8-10-33-36-13-12-35(28(2)49)44(36,4)21-17-37(33)43/h1,8,25,27,32-39H,9-24,26H2,2-6H3/t32-,33-,34+,35+,36-,37-,38-,39-,43-,44+,45-,46-,47+/m0/s1

Standard InChI Key:  IOPIYTGVGLFVCI-JKAMCJCUSA-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: 736.01

Molecular Weight (Monoisotopic): 735.4499

AlogP: 9.63

#Rotatable Bonds: 6

Polar Surface Area: 95.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.24

CX LogP: 7.97

CX LogD: 7.97

Aromatic Rings: 1

Heavy Atoms: 54

QED Weighted: 0.16

Np Likeness Score: 1.42

References

1. Figueroa-Valverde L, Diaz-cedillo F, Lopez Ramos M, Garcia Cervera E.  (2011)  Synthesis of pregnenolonedanazolethylendiamine conjugate: relationship between descriptors log P, , R m, and V m and its antibacterial activity in S. aureus and V. cholerae,  20  (7): [10.1007/s00044-010-9408-0]

Source

Source(1):

• Scientific Literature