ID: ALA5204252

Max Phase: Preclinical

Molecular Formula: C36H56N8O9

Molecular Weight: 744.89

Representations

Canonical SMILES:  CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)/N=C\[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC1=O

Standard InChI:  InChI=1S/C36H56N8O9/c1-7-21(6)31-36(53)42-27(18-45)34(51)43-30(20(4)5)35(52)40-23(14-19(2)3)16-38-26(15-22-8-10-24(46)11-9-22)32(49)39-17-29(48)41-25(33(50)44-31)12-13-28(37)47/h8-11,16,19-21,23,25-27,30-31,45-46H,7,12-15,17-18H2,1-6H3,(H2,37,47)(H,39,49)(H,40,52)(H,41,48)(H,42,53)(H,43,51)(H,44,50)/b38-16-/t21-,23-,25+,26-,27-,30-,31-/m0/s1

Standard InChI Key:  HJKXQQVDTIEFDD-FAVUQDIBSA-N

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 744.89

Molecular Weight (Monoisotopic): 744.4170

AlogP: -1.07

#Rotatable Bonds: 11

Polar Surface Area: 270.51

Molecular Species: NEUTRAL

HBA: 10

HBD: 9

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 10

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 9.50

CX Basic pKa: 3.76

CX LogP: -1.04

CX LogD: -1.05

Aromatic Rings: 1

Heavy Atoms: 53

QED Weighted: 0.13

Np Likeness Score: 1.10

References

1. Aldrich LN, Burdette JE, Carcache de Blanco E, Coss CC, Eustaquio AS, Fuchs JR, Kinghorn AD, MacFarlane A, Mize BK, Oberlies NH, Orjala J, Pearce CJ, Phelps MA, Rakotondraibe LH, Ren Y, Soejarto DD, Stockwell BR, Yalowich JC, Zhang X..  (2022)  Discovery of Anticancer Agents of Diverse Natural Origin.,  85  (3.0): [PMID:35213158] [10.1021/acs.jnatprod.2c00036]

Source

Source(1):

• Scientific Literature