ID: ALA2369146

Max Phase: Preclinical

Molecular Formula: C65H90N12O18

Molecular Weight: 1327.50

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1c2oc3c(C)c(OCC4CO4)cc(C(=O)N[C@@H]4C(=O)N[C@@H](C(C)C)C(=O)N5CCC[C@H]5C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]4C)c3nc-2c(C(=O)N[C@@H]2C(=O)N[C@@H](C(C)C)C(=O)N3CCC[C@H]3C(=O)N(C)CC(=O)N(C)[C@@H](C(C)C)C(=O)O[C@H]2C)c(N)c1=O

Standard InChI:  InChI=1S/C65H90N12O18/c1-28(2)45-62(87)76-21-17-19-38(76)60(85)72(13)24-41(78)74(15)51(30(5)6)64(89)93-34(11)47(58(83)68-45)70-56(81)37-23-40(92-27-36-26-91-36)32(9)54-49(37)67-50-43(44(66)53(80)33(10)55(50)95-54)57(82)71-48-35(12)94-65(90)52(31(7)8)75(16)42(79)25-73(14)61(86)39-20-18-22-77(39)63(88)46(29(3)4)69-59(48)84/h23,28-31,34-36,38-39,45-48,51-52H,17-22,24-27,66H2,1-16H3,(H,68,83)(H,69,84)(H,70,81)(H,71,82)/t34-,35-,36?,38-,39-,45-,46-,47-,48-,51-,52-/m0/s1

Standard InChI Key:  FLERDIDECREGNJ-STBOXNOKSA-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: 1327.50

Molecular Weight (Monoisotopic): 1326.6496

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. Sengupta SK, Rosenbaum DP, Sehgal RK, Almassian B, Blondin J..  (1988)  Enantiomers of 7-(2,3-epoxypropoxy)actinomycin D as dual-action DNA-acting antitumor agents.,  31  (8): [PMID:3397991] [10.1021/jm00403a010]

2. Sengupta SK, Rosenbaum DP, Sehgal RK, Almassian B, Blondin J..  (1988)  Enantiomers of 7-(2,3-epoxypropoxy)actinomycin D as dual-action DNA-acting antitumor agents.,  31  (8): [PMID:3397991] [10.1021/jm00403a010]

Source

Source(1):

• Scientific Literature