SID301245

ID: ALA3391993

PubChem CID: 118725137

Max Phase: Preclinical

Molecular Formula: C60H93N18O26S3+

Molecular Weight: 1578.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N)nc([C@H](CC(N)=O)NC[C@H](N)C(N)=O)nc1C(=O)N[C@H](C(=O)N[C@H](C)[C@@H](O)CC(=O)N[C@H](C(=O)NC(O[C@@H]1O[C@@H](C)[C@@H](N)[C@@H](O)[C@H]1O)C(O)c1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O)[C@H](O[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](OC(N)=O)[C@@H]1O)c1c[nH]cn1

Standard InChI:  InChI=1S/C60H92N18O26S3/c1-19-34(75-49(77-47(19)64)24(10-31(62)83)69-12-23(61)48(65)92)51(94)76-36(44(25-13-67-18-70-25)101-59-46(40(88)37(85)29(14-79)100-59)102-58-42(90)45(103-60(66)97)38(86)30(15-80)99-58)53(96)71-20(2)28(82)11-32(84)74-35(21(3)81)52(95)78-54(104-57-41(89)39(87)33(63)22(4)98-57)43(91)56-73-27(17-106-56)55-72-26(16-105-55)50(93)68-8-7-9-107(5)6/h13,16-18,20-24,28-30,33,35-46,54,57-59,69,79-82,85-91H,7-12,14-15,61,63H2,1-6H3,(H13-,62,64,65,66,67,68,70,71,74,75,76,77,78,83,84,92,93,94,95,96,97)/p+1/t20-,21-,22+,23+,24+,28+,29+,30-,33-,35+,36+,37-,38-,39-,40+,41-,42+,43?,44-,45+,46+,54?,57+,58-,59+/m1/s1

Standard InChI Key:  XFBMULDBVBSTQB-AOKKZTONSA-O

Molfile:  

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M  CHG  1   3   1
M  END

Alternative Forms

1. Parent:

   

   ALA3391993

   ---

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 1578.70

Molecular Weight (Monoisotopic): 1577.5665

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. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays