ID: ALA4213239

Max Phase: Preclinical

Molecular Formula: C72H118N18O19

Molecular Weight: 1539.84

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)NC(C)(C)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](CO)CC(C)C)C(C)C

Standard InChI:  InChI=1S/C72H118N18O19/c1-35(2)29-43(33-91)80-58(100)47(26-28-52(74)95)83-65(107)70(15,16)87-60(102)48(30-36(3)4)82-55(97)39(8)77-63(105)68(11,12)88-61(103)50(34-92)84-66(108)69(13,14)86-56(98)40(9)76-57(99)46(25-27-51(73)94)81-54(96)38(7)78-64(106)71(17,18)90-67(109)72(19,20)89-62(104)53(37(5)6)85-59(101)49(79-41(10)93)31-42-32-75-45-24-22-21-23-44(42)45/h21-24,32,35-40,43,46-50,53,75,91-92H,25-31,33-34H2,1-20H3,(H2,73,94)(H2,74,95)(H,76,99)(H,77,105)(H,78,106)(H,79,93)(H,80,100)(H,81,96)(H,82,97)(H,83,107)(H,84,108)(H,85,101)(H,86,98)(H,87,102)(H,88,103)(H,89,104)(H,90,109)/t38-,39-,40-,43-,46-,47-,48-,49-,50-,53-/m0/s1

Standard InChI Key:  KAKBBMJKOKAIHQ-LPVJTGJPSA-N

Molecule Features

Natural Product: Yes

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: 1539.84

Molecular Weight (Monoisotopic): 1538.8821

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. Homer JA, Sperry J..  (2017)  Mushroom-Derived Indole Alkaloids.,  80  (7): [PMID:28722414] [10.1021/acs.jnatprod.7b00390]

Source

Source(1):

• Scientific Literature