ID: ALA526909

Max Phase: Preclinical

Molecular Formula: C77H142N2O29

Molecular Weight: 1559.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C1=C\C(C)C(O)/C(C)=C/C(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)C(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O)C(C)C(O)CC(O)CC(O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@H]2O)C(C)C(C(C)CC(C)CCCCCCN)OC(=O)CCC(C)C(O)CC/C=C/C(C)C1O

Standard InChI:  InChI=1S/C77H142N2O29/c1-36(19-15-13-14-18-24-78)25-42(7)73-46(11)57(103-75-69(98)62(79)66(95)47(12)102-75)33-50(84)32-55(89)44(9)53(87)29-48(82)28-52(86)43(8)54(88)30-49(83)31-56(90)45(10)65(94)58(104-77-72(101)74(68(97)60(35-81)106-77)108-76-71(100)70(99)67(96)59(34-80)105-76)27-41(6)64(93)40(5)26-39(4)63(92)38(3)20-16-17-21-51(85)37(2)22-23-61(91)107-73/h16,20,26-27,36-38,40,42-60,62-77,80-90,92-101H,13-15,17-19,21-25,28-35,78-79H2,1-12H3/b20-16+,39-26+,41-27+/t36?,37?,38?,40?,42?,43?,44?,45?,46?,47-,48?,49?,50?,51?,52?,53?,54?,55?,56?,57?,58?,59-,60-,62+,63?,64?,65?,66-,67-,68-,69-,70+,71+,72+,73?,74+,75+,76+,77+/m1/s1

Standard InChI Key:  LNARHTBARTYDAD-FKHUDVNESA-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: 1559.97

Molecular Weight (Monoisotopic): 1558.9698

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Mukhopadhyay T, Nadkarni SR, Bhat RG, Gupte SV, Ganguli BN, Petry S, Kogler H..  (1999)  Mathemycin B, a new antifungal macrolactone from actinomycete species HIL Y-8620959.,  62  (6): [PMID:10395510] [10.1021/np980369q]

Source

Source(1):

• Scientific Literature