ID: ALA268647

Max Phase: Preclinical

Molecular Formula: C67H92N14O18

Molecular Weight: 1381.55

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[nH]1

Standard InChI:  InChI=1S/C67H92N14O18/c1-30(2)47-64(93)78-26-16-19-41(78)58(87)70-24-21-43(84)76(13)51(32(5)6)66(95)98-80(53(36(11)82)60(89)74-47)62(91)39-28-40(72-29-38-18-15-23-69-38)34(9)56-49(39)73-50-45(46(68)55(86)35(10)57(50)97-56)63(92)81-54(37(12)83)61(90)75-48(31(3)4)65(94)79-27-17-20-42(79)59(88)71-25-22-44(85)77(14)52(33(7)8)67(96)99-81/h15,18,23,28,30-33,36-37,41-42,47-48,51-54,69,82-83,86H,16-17,19-22,24-27,29,68H2,1-14H3,(H,70,87)(H,71,88)(H,74,89)(H,75,90)/b72-40-/t36-,37-,41+,42+,47+,48+,51+,52+,53+,54+/m1/s1

Standard InChI Key:  HJIQAZPVNNIZLV-UQQWPUEKSA-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: 1381.55

Molecular Weight (Monoisotopic): 1380.6714

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