ID: ALA4166102

Max Phase: Preclinical

Molecular Formula: C72H92N4O25

Molecular Weight: 1413.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  COC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](OC)[C@@H]1Cc2cc3cc(O[C@H]4C[C@@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](O)[C@@H](C)O4)c(C)c(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@H](O)[C@@H](C)O3)[C@@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1

Standard InChI:  InChI=1S/C72H92N4O25/c1-30-48(97-53-24-49(61(80)32(3)93-53)98-52-23-47(77)60(79)31(2)92-52)22-37-18-36-19-42(67(90-8)70(87)75-45(20-38-28-73-43-16-12-10-14-40(38)43)69(86)76-46(71(88)91-9)21-39-29-74-44-17-13-11-15-41(39)44)66(65(84)58(36)64(83)57(37)59(30)78)101-55-26-50(62(81)34(5)95-55)99-54-25-51(63(82)33(4)94-54)100-56-27-72(7,89)68(85)35(6)96-56/h10-18,22,28-29,31-35,42,45-47,49-56,60-63,66-68,73-74,77-83,85,89H,19-21,23-27H2,1-9H3,(H,75,87)(H,76,86)/t31-,32-,33-,34-,35-,42-,45+,46+,47-,49-,50-,51-,52+,53+,54+,55+,56+,60-,61-,62-,63+,66+,67+,68-,72+/m1/s1

Standard InChI Key:  FJGXBRRHCWWBOW-YVDDUCCFSA-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: 1413.53

Molecular Weight (Monoisotopic): 1412.6051

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. Mitra P, Eckenrode JM, Mandal A, Jha AK, Salem SM, Leggas M, Rohr J..  (2018)  Development of Mithramycin Analogues with Increased Selectivity toward ETS Transcription Factor Expressing Cancers.,  61  (17): [PMID:30114371] [10.1021/acs.jmedchem.8b01107]

Source

Source(1):

• Scientific Literature