ID: ALA409966

Max Phase: Preclinical

Molecular Formula: C69H91Cl2N13O18

Molecular Weight: 1461.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1c2oc3c(C)c(O)c(N)c(C(=O)N4OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]5CCCN5C(=O)[C@H](C(C)C)NC(=O)[C@@H]4[C@@H](C)O)c3nc-2c(C(=O)N2OC(=O)[C@H](C(C)C)N(C)C(=O)CCNC(=O)[C@@H]3CCCN3C(=O)[C@H](C(C)C)NC(=O)[C@@H]2[C@@H](C)O)c/c1=N/Cc1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C69H91Cl2N13O18/c1-30(2)49-66(96)81-25-15-17-43(81)60(90)73-23-21-45(87)79(13)53(32(5)6)68(98)101-83(55(36(11)85)62(92)77-49)64(94)39-28-42(75-29-38-19-20-40(70)41(71)27-38)34(9)58-51(39)76-52-47(48(72)57(89)35(10)59(52)100-58)65(95)84-56(37(12)86)63(93)78-50(31(3)4)67(97)82-26-16-18-44(82)61(91)74-24-22-46(88)80(14)54(33(7)8)69(99)102-84/h19-20,27-28,30-33,36-37,43-44,49-50,53-56,85-86,89H,15-18,21-26,29,72H2,1-14H3,(H,73,90)(H,74,91)(H,77,92)(H,78,93)/b75-42-/t36-,37-,43+,44+,49+,50+,53+,54+,55+,56+/m1/s1

Standard InChI Key:  HKSURXUXNQNUGC-AXTCJICNSA-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: 1461.47

Molecular Weight (Monoisotopic): 1459.5982

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. Brennan TF, Sengupta SK..  (1983)  DNA binding studies of 7-bulky-substituted actinomycin analogues.,  26  (3): [PMID:6827565] [10.1021/jm00357a025]

Source

Source(1):

• Scientific Literature