ID: ALA2372231

Max Phase: Preclinical

Molecular Formula: C70H86N12O18

Molecular Weight: 1383.52

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(C[C@H]2NC(=O)[C@@H](NC(=O)c3c4nc5c(C(=O)N[C@@H]6C(=O)N[C@H](Cc7ccc(OC)cc7)C(=O)N7CCC[C@H]7C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)O[C@@H]6C)ccc(C)c5oc-4c(C)c(=O)c3N)[C@@H](C)OC(=O)[C@H](C(C)C)NC(=O)CN(C)C(=O)[C@@H]3CCCN3C2=O)cc1

Standard InChI:  InChI=1S/C70H86N12O18/c1-33(2)52-69(94)98-37(7)54(63(88)72-44(29-39-18-22-41(96-11)23-19-39)65(90)81-27-13-15-46(81)67(92)79(9)31-48(83)74-52)77-61(86)43-26-17-35(5)59-56(43)76-57-50(51(71)58(85)36(6)60(57)100-59)62(87)78-55-38(8)99-70(95)53(34(3)4)75-49(84)32-80(10)68(93)47-16-14-28-82(47)66(91)45(73-64(55)89)30-40-20-24-42(97-12)25-21-40/h17-26,33-34,37-38,44-47,52-55H,13-16,27-32,71H2,1-12H3,(H,72,88)(H,73,89)(H,74,83)(H,75,84)(H,77,86)(H,78,87)/t37-,38-,44-,45-,46+,47+,52+,53+,54+,55+/m1/s1

Standard InChI Key:  VBSNMFQYPKZWOJ-RNBGIHPFSA-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: 1383.52

Molecular Weight (Monoisotopic): 1382.6183

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. Kim HK, Nam JY, Han MY, Son KH, Choi JD, Kwon BM, Takusagawa HL, Huang Y, Takusagawa F..  (2000)  Natural and synthetic analogues of actinomycin D as Grb2-SH2 domain blockers.,  10  (13): [PMID:10888331] [10.1016/s0960-894x(00)00258-4]

Source

Source(1):

• Scientific Literature