NA

ID: ALA3274601

Chembl Id: CHEMBL3274601

PubChem CID: 6474024

Max Phase: Preclinical

Molecular Formula: C41H56N2O12

Molecular Weight: 768.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCNCc1c2c(O)c3c(O)c(C)c4c(c3c1O)C(=O)[C@@](C)(O/C=C/[C@H](OC)[C@@H](C)[C@@H](OC(C)=O)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C/C=C(/C)C(=O)N2)O4

Standard InChI:  InChI=1S/C41H56N2O12/c1-11-16-42-18-26-31-36(49)29-28(35(26)48)30-38(24(7)34(29)47)55-41(9,39(30)50)53-17-15-27(52-10)21(4)37(54-25(8)44)23(6)33(46)22(5)32(45)19(2)13-12-14-20(3)40(51)43-31/h12-15,17,19,21-23,27,32-33,37,42,45-49H,11,16,18H2,1-10H3,(H,43,51)/b13-12+,17-15+,20-14-/t19-,21+,22+,23+,27-,32-,33+,37+,41-/m0/s1

Standard InChI Key:  BBAQUFDWUQOKBU-RDPMTGMHSA-N

Alternative Forms

1. Parent:

   

   ALA3274601

   [(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-(propylaminomethyl)-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate

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

Calculated Properties

Molecular Weight: 768.90

Molecular Weight (Monoisotopic): 768.3833

AlogP: 5.25

#Rotatable Bonds: 6

Polar Surface Area: 213.34

Molecular Species: BASE

HBA: 13

HBD: 7

#RO5 Violations: 4

HBA (Lipinski): 14

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 4

CX Acidic pKa: 6.90

CX Basic pKa: 10.13

CX LogP: 3.27

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 55

QED Weighted: 0.09

Np Likeness Score: 1.94

References

1. McCarthy JR, Moore JL, Wysong DV..  (1977)  3-N-Substituted aminomethyl derivatives of rifamycin SV. A convenient method of synthesis, cyclization of certain derivatives, and anticellular and antiviral activities of several derivatives.,  20  (10): [PMID:198544] [10.1021/jm00220a009]

Source

Source(1):

• Scientific Literature